Benzyl (1-(4-bromophenyl)cyclopropyl)carbamate

Introduction

CAS No. :	1187386-06-6	MDL No. :	MFCD12546527
Formula :	C17H16BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEQGBWWBXOGYMZ-UHFFFAOYSA-N
M.W :	346.22	Pubchem ID :	46739608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
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 :	85.07
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0106 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0116 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.0000702 mg/ml ; 0.000000203 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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