Benzyl (1-phenylcyclopropyl)carbamate

Introduction

CAS No. :	1324000-40-9	MDL No. :	MFCD22205767
Formula :	C17H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCIOJNFEBGVQOO-UHFFFAOYSA-N
M.W :	267.32	Pubchem ID :	66570704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.37
TPSA :	38.33 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0653 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0465 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.000352 mg/ml ; 0.00000132 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

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

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