3,5-Dimethylbenzonitrile

Introduction

CAS No. :	22445-42-7	MDL No. :	MFCD00060670
Formula :	C9H9N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFKRLZLGVDDKAL-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	89718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.09
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.313 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.36 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.0789 mg/ml ; 0.000601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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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