(Z)-2-(1H-Indol-3-yl)-3-(pyridin-3-yl)acrylonitrile

Introduction

CAS No. :	57046-73-8	MDL No. :	MFCD00617529
Formula :	C16H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMYYQRZCCKBFBE-MDWZMJQESA-N
M.W :	245.28	Pubchem ID :	12248889
Synonyms :	Passenger Proteins Transport Inhibitor	Chemical Name :	(Z)-2-(1H-Indol-3-yl)-3-(pyridin-3-yl)acrylonitrile

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.02
TPSA :	52.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0689 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0746 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.000602 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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