(Z)-2-(3,4-Dimethoxyphenyl)-3-(5-(4-hydroxypiperidin-1-yl)thiophen-2-yl)acrylonitrile

Introduction

CAS No. :	912287-56-0	MDL No. :	MFCD28900680
Formula :	C20H22N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOGGBVNCVONHHC-RVDMUPIBSA-N
M.W :	370.47	Pubchem ID :	16757522
Synonyms :		Chemical Name :	(Z)-2-(3,4-Dimethoxyphenyl)-3-(5-(4-hydroxypiperidin-1-yl)thiophen-2-yl)acrylonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.84
TPSA :	93.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0133 mg/ml ; 0.0000359 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00164 mg/ml ; 0.00000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0123 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.67

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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