| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 10 | No |
Popular Name: Phenylthiourea Phenylthiourea
Find On: PubMed — Wikipedia — Google
CAS Number: 103-85-5
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.98 | 3.39 | -12.4 | 3 | 2 | 0 | 38 | 152.222 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.878 | Bitter DB |
| Mp [°C] | 148 - 150 | Acros Organics |
| MP | 148...150 | Enamine Building Blocks |
| Melting_Point | 149-153? | Alfa-Aesar |
| Melting_Point | 149-153° | Alfa-Aesar |
| MP | 153 | TCI |
| ALOGPS_SOLUBILITY | 9.04e-01 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Fluorochem |
| UniProt Database Links | ARFB_ECOLI; FA9_HUMAN; HH_DROAN; HH_DROER; HH_DROGR; HH_DROHY; HH_DROME; HH_DROMO; HH_DROPE; HH_DROPS; HH_DROSE; HH_DROSI; HH_DROVI; HH_DROWI; HH_DROYA; IHH_CHICK; IHH_HUMAN; IHH_MOUSE; IHOG_DROAN; IHOG_DROER; IHOG_DROGR; IHOG_DROME; IHOG_DROMO; IHOG_DROP | ChEBI |
| H phrase | H310: Fatal in contact with skin | Acros Organics |
| H phrase | H317: May cause an allergic skin reaction; H300: Fatal if swallowed | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P361: Remove/Take off immediately all contaminated clothing; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P310: Immediately call a POISON CENTER or doc | Acros Organics |
| R phrase | R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R28: Very toxic if swallowed.; R43: May cause sensitisation by skin contact. | Acros Organics |
| S phrase | S1: Keep locked up. | Acros Organics |
| Hazard | T+: Very toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO-2-E | Tyrosinase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1800 | 0.80 | Binding ≤ 10μM |
| TYRO-4-F | Tyrosinase (cluster #4 Of 8), Fungal | Fungi | 1800 | 0.80 | Binding ≤ 10μM |
| Z80035-2-O | B16 (Melanoma Cells) (cluster #2 Of 7), Other | Other | 5400 | 0.74 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO_HUMAN | P14679 | Tyrosinase, Human | 1800 | 0.80 | Binding ≤ 10μM |
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 1800 | 0.80 | Binding ≤ 10μM |
| Z80035 | Z80035 | B16 (Melanoma Cells) | 5400 | 0.74 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.