(R)-Methyl 2-amino-3-(4-aminophenyl)propanoate dihydrochloride

Introduction

CAS No. :	240429-07-6	MDL No. :	MFCD31568135
Formula :	C10H16Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKMKAKAMQCZLDK-KLQYNRQASA-N
M.W :	267.15	Pubchem ID :	137700599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.16
TPSA :	78.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.847 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.399 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.64 mg/ml ; 0.00612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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