2-Chloro-4-formylbenzonitrile

Introduction

CAS No. :	101048-77-5	MDL No. :	MFCD18392411
Formula :	C8H4ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZELPDCDUYPUTD-UHFFFAOYSA-N
M.W :	165.58	Pubchem ID :	19818513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.55
TPSA :	40.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.841 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.03 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.151 mg/ml ; 0.000912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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