(S)-Benzyl (1-oxo-3-phenylpropan-2-yl)carbamate

Introduction

CAS No. :	59830-60-3	MDL No. :	MFCD00798796
Formula :	C17H17NO3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OCONHCH(CH2C6H5)CHO	InChI Key :	HZDPJHOWPIVWMR-INIZCTEOSA-N
M.W :	283.32	Pubchem ID :	7021150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.8
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.125 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0464 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000987 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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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