(2R,3S)-3-Phenylisoserine hydrochloride

Introduction

CAS No. :	132201-32-2	MDL No. :	MFCD09750971
Formula :	C9H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTJZSGZNPDLQAJ-KZYPOYLOSA-N
M.W :	217.65	Pubchem ID :	14807870
Synonyms :	Benzenepropanoic acid, β-amino-α-hydroxy-, hydrochloride, (αR,βS)-;(2R,3S)-3-Phenylisoserine hydrochloride	Chemical Name :	(2R,3S)-3-Phenylisoserine hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.63
TPSA :	83.55 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) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	130.0 mg/ml ; 0.596 mol/l
Class :	Very soluble
Log S (Ali) :	0.48
Solubility :	656.0 mg/ml ; 3.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	25.4 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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