1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarbonitrile

Introduction

CAS No. :	862574-87-6	MDL No. :	MFCD14155913
Formula :	C11H7F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RGKFSYDEMAFDQP-UHFFFAOYSA-N
M.W :	223.18	Pubchem ID :	57446150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.55
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.218 mg/ml ; 0.000977 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.207 mg/ml ; 0.000927 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0548 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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