2-Cyano-3-(1-phenyl-1H-indol-3-yl)acrylic acid

Introduction

CAS No. :	56396-35-1	MDL No. :	MFCD19443867
Formula :	C18H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIZNHCWFGNKBBZ-JLHYYAGUSA-N
M.W :	288.30	Pubchem ID :	6438504
Synonyms :	PF-1005023	Chemical Name :	2-Cyano-3-(1-phenyl-1H-indol-3-yl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.5
TPSA :	66.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0198 mg/ml ; 0.0000685 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00706 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00873 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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