Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.25	7.71	-48	2	4	-1	81	391.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	5.73	-8.53	3	4	0	78	392.58	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	5.723	Bitter DB
ALOGPS_SOLUBILITY	1.97e-02 g/l	DrugBank-approved
Mp [°C]	162 - 168	Acros Organics
MP	165 - 167	Enamine Building Blocks
M.P	165-167 °C	Indofine
MP	165...167	Enamine Building Blocks
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
UniProt Database Links	A85C_MYCTU; AK1C1_HUMAN; AK1C2_HUMAN; AK1D1_HUMAN; CDC14_EMENI; CP7A1_HUMAN; CP7A1_RAT; CP8B1_HUMAN; CP8B1_MOUSE; CP8B1_PIG; CP8B1_RABIT; FABP6_HUMAN; HCD2_HUMAN; NR1H4_BOVIN; NR1H4_HUMAN; NR1H4_MOUSE; NR1H4_RAT; OVUH_LYMST	ChEBI
Patent Database Links	EP1832575; EP1886685; US2007219172; WO2007086651; WO2007096431; WO2007101606; WO2007106049	ChEBI
H phrase	H315: Causes skin irritation; H319: Causes serious eye irritation	Acros Organics
H phrase	H361d: Suspected of damaging the unborn child	Acros Organics
Target	NULL	Selleck Chemicals
P phrase	P281: Use personal protective equipment as required	Acros Organics
P phrase	P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P280: Wear protective gloves/protective cloth	Acros Organics
SOLUBILITY	PRACTICALLY INSOLUBLE	Indofine
R phrase	R36/38: Irritating to eyes and skin.	Acros Organics
R phrase	R63: Possible risk of harm to the unborn child.	Acros Organics
Reactome Database Links	REACT_10034; REACT_10050; REACT_10072; REACT_10078; REACT_17008; REACT_21388; REACT_22234; REACT_22268; REACT_9412; REACT_9468; REACT_9502	ChEBI
S phrase	S36/37: Wear suitable protective clothing and gloves.	Acros Organics
PUBCHEM_PATENT_ID	WO1999058549A1	IBM Patent Data
Hazard	XI: Irritant	Acros Organics
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	8660	0.25	Binding ≤ 10μM
GPBAR-2-E	G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6710	0.26	Functional ≤ 10μM
NR1H4-2-E	Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic	Eukaryotes	8660	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	3400	0.27	Binding ≤ 10μM
NR1H4_HUMAN	Q96RI1	Bile Acid Receptor FXR, Human	6310	0.26	Functional ≤ 10μM
GPBAR_HUMAN	Q8TDU6	G-protein Coupled Bile Acid Receptor 1, Human	6710	0.26	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Class A/1 (Rhodopsin-like receptors)	Bos taurus Homo sapiens Canis familiaris Mus musculus Xenopus tropicalis Danio rerio
Digestion of dietary lipid	Rattus norvegicus Homo sapiens Canis familiaris Taeniopygia guttata Caenorhabditis elegans Bos taurus Danio rerio Gallus gallus Xenopus tropicalis Sus scrofa Mus musculus
Endogenous sterols	Bos taurus Mus musculus Rattus norvegicus Canis familiaris Danio rerio Homo sapiens Taeniopygia guttata Xenopus tropicalis Gallus gallus
G alpha (s) signalling events	Bos taurus Canis familiaris Gallus gallus Xenopus tropicalis Danio rerio Homo sapiens Rattus norvegicus Mus musculus Taeniopygia guttata
PPARA activates gene expression	Taeniopygia guttata Canis familiaris Mus musculus Xenopus tropicalis Gallus gallus Danio rerio Bos taurus Homo sapiens Rattus norvegicus
Recycling of bile acids and salts	Xenopus tropicalis Bos taurus Rattus norvegicus Gallus gallus Homo sapiens Taeniopygia guttata Mus musculus Canis familiaris Danio rerio Sus scrofa
Synthesis of bile acids and bile salts	Rattus norvegicus Homo sapiens Bos taurus Mus musculus Gallus gallus Taeniopygia guttata Danio rerio Canis familiaris Xenopus tropicalis
Synthesis of bile acids and bile salts via 27-hydroxycholesterol	Xenopus tropicalis Danio rerio Gallus gallus Bos taurus Taeniopygia guttata Homo sapiens Rattus norvegicus Canis familiaris Mus musculus
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol	Bos taurus Mus musculus Homo sapiens Canis familiaris Taeniopygia guttata Xenopus tropicalis Danio rerio Rattus norvegicus Gallus gallus
Transport of organic anions	Rattus norvegicus Bos taurus Danio rerio Canis familiaris Mus musculus Taeniopygia guttata Sus scrofa Gallus gallus Homo sapiens

Reactome Annotations from Targets (via Uniprot)

Description	Species
Class A/1 (Rhodopsin-like receptors)	Homo sapiens (GPBAR_HUMAN)
Endogenous sterols	Homo sapiens (NR1H4_HUMAN)
G alpha (s) signalling events	Homo sapiens (GPBAR_HUMAN)
PPARA activates gene expression	Homo sapiens (NR1H4_HUMAN)
Recycling of bile acids and salts	Homo sapiens (NR1H4_HUMAN)
Synthesis of bile acids and bile salts	Homo sapiens (NR1H4_HUMAN)
Synthesis of bile acids and bile salts via 27-hydroxycholesterol	Homo sapiens (NR1H4_HUMAN)
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol	Homo sapiens (NR1H4_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (46)
Vendors (26)
Annotations (30)
Representations (2)
Notes (23)
Targets (3)
Clustered (3)
Reactome (8)
Rings (0)
Analogs (53)