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Melphalan

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Melphalan
IUPAC Name: (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Molecular Formula: C13H18Cl2N2O2
SMILES: C1=CC(=CC=C1C[C@@H](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)/t12-/m0/s1
Inchi Key: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Cas No: 148-82-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 460612
Zinc: ZINC1673
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 296.28
Mass (g/mol) 304.075
Molar Refractivity 67.06
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 1
TPSA 70.66
Hetero Atoms 6
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 182.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 3.0X10-10
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.925
iLOGP -27.24
XLOGP3 1.81
WLOGP 0.76
MLOGP 0.35
ESOL Log S -2.69
ESOL Solubility (mg/ml) 0.612
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.91
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.21
Silicos-IT Solubility (mg/ml) 184
Silicos-IT Solubility (mol/l) 0.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.82
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