N-Benzoyl-(2R,3S)-3-Phenylisoserine

Introduction

CAS No. :	132201-33-3	MDL No. :	MFCD00274633
Formula :	C16H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYJVYOWKYPNSTK-UONOGXRCSA-N
M.W :	285.29	Pubchem ID :	2762289
Synonyms :		Chemical Name :	N-Benzoyl-(2R,3S)-3-Phenylisoserine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	76.47
TPSA :	86.63 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.585 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.225 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0446 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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