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)	0.99	3.46	-10.77	1	3	0	46	146.149	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.4	-44.99	0	3	-1	49	145.141	0	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
MP	210 - 212	Enamine Building Blocks
MP	210...212	Enamine Building Blocks
Mp [°C]	215 - 219	Acros Organics
Melting_Point	216-219?	Alfa-Aesar
Melting_Point	216-219°	Alfa-Aesar
MP	219	TCI
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	98%	Fluorochem
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation	Acros Organics
Warnings	IRRITANT	Matrix Scientific
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
S phrase	S22: Do not breathe dust.	Acros Organics
S phrase	S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.	Acros Organics
Hazard	XN: Harmful	Acros Organics

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1-2-E	Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	9500	0.64	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1_HUMAN	P09874	Poly [ADP-ribose] Polymerase-1, Human	9500	0.64	Binding ≤ 10μM

Description	Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity	Homo sapiens (PARP1_HUMAN)