3,4,5-Trimethoxyphenylacetonitrile

Introduction

CAS No. :	13338-63-1	MDL No. :	MFCD00001912
Formula :	C11H13NO3	Boiling Point :	-
Linear Structure Formula :	CH2OC2H4O2C8H7N	InChI Key :	ACFJNTXCEQCDBX-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	25887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.44
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.84 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	3.33 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.109 mg/ml ; 0.000527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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