4-Formyl-2-methoxybenzonitrile

Introduction

CAS No. :	21962-49-2	MDL No. :	MFCD16295254
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIKJENUWHKDHIW-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	60048534
Synonyms :		Chemical Name :	4-Formyl-2-methoxybenzonitrile

Physicochemical Properties

Num. heavy atoms :	12
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 :	43.04
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.11 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	1.89 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.455 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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