4-(2-Oxopropyl)benzonitrile

Introduction

CAS No. :	58949-75-0	MDL No. :	MFCD02094171
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBPJGOUSBPAUNX-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	1512513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.94
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.4 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.53 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.0977 mg/ml ; 0.000614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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