15028-39-4 (S)-Methyl 2-amino-2-phenylacetate hydrochloride

Introduction

CAS No. :	15028-39-4	MDL No. :	MFCD00077158
Formula :	C9H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTHMTBUWTGVEFG-QRPNPIFTSA-N
M.W :	201.65	Pubchem ID :	11217910
Synonyms :		Chemical Name :	(S)-Methyl 2-amino-2-phenylacetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.98
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.985 mg/ml ; 0.00489 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.759 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.41 mg/ml ; 0.00701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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