3-Amino-5-methoxybenzonitrile

Introduction

CAS No. :	269411-71-4	MDL No. :	MFCD18389726
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFTOQOKMASMDFH-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	10773122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.05
TPSA :	59.04 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.08 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.6 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.868 mg/ml ; 0.00586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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