3,4,5-Trimethoxybenzonitrile

Introduction

CAS No. :	1885-35-4	MDL No. :	MFCD00001803
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSBQUSPVORCDCU-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	15892
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.63
TPSA :	51.48 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.23 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.874 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.261 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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