4-Methylphthalonitrile

Introduction

CAS No. :	63089-50-9	MDL No. :	MFCD02093739
Formula :	C9H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDXGRFMFORMPGT-UHFFFAOYSA-N
M.W :	142.16	Pubchem ID :	2733971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.84
TPSA :	47.58 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 :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.879 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.657 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.167 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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