35202-54-1|4,5-Dimethoxy-1-cyanobenzocyclobutane

Introduction

CAS No. :	35202-54-1	MDL No. :	MFCD01846132
Formula :	C11H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HJTHVTHXHHFXMJ-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	290544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.8
TPSA :	42.25 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.24 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	17.7 mg/ml ; 0.0933 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.164 mg/ml ; 0.000869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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