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Sarcolysin

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Sarcolysin
IUPAC Name: 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Molecular Formula: C13H18Cl2N2O2
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl
Inchi: 1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
Inchi Key: SGDBTWWWUNNDEQ-UHFFFAOYSA-N
Cas No: 531-76-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 4053
Zinc: ZINC1673
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 305.20
Mass (g/mol) 304.075
Molar Refractivity 78.91
Net Charge
HBD 2
HBA 3
Rt Bonds 8
Rings 1
TPSA 66.56
Hetero Atoms 6
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 1.925
iLOGP 2.12
XLOGP3 0.20
WLOGP 1.93
MLOGP -0.03
ESOL Log S -1.56
ESOL Solubility (mg/ml) 8.33
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -1.16
Ali Solubility (mg/ml) 21.3
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -4.04
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -8.02
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.846
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.137
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0