Methyl 3-chloro-4-cyanobenzoate

Introduction

CAS No. :	214759-66-7	MDL No. :	MFCD12756074
Formula :	C9H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDNFJYKKFLHZKZ-UHFFFAOYSA-N
M.W :	195.60	Pubchem ID :	19076698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.45
TPSA :	50.09 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.494 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.308 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.129 mg/ml ; 0.000661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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