1-(4-Chlorophenyl)cyclobutanecarbonitrile

Introduction

CAS No. :	28049-61-8	MDL No. :	MFCD00065239
Formula :	C11H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQONXPWVIZZJIL-UHFFFAOYSA-N
M.W :	191.66	Pubchem ID :	98621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.16
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.108 mg/ml ; 0.000562 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.106 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0121 mg/ml ; 0.0000632 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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