2-Formylbenzonitrile

Introduction

CAS No. :	7468-67-9	MDL No. :	MFCD00017503
Formula :	C8H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVTPWONEVZJCCS-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	101209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	36.54
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.48 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.69 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.528 mg/ml ; 0.00403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310+P330-P302+P352+P312-P403+P233	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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