S-2-Cyano-1-(1-phenylethyl)-3-(quinolin-5-yl)guanidine

Introduction

CAS No. :	1125758-85-1	MDL No. :	MFCD22683834
Formula :	C19H17N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQYCRDPLPKGSME-AWEZNQCLSA-N
M.W :	315.37	Pubchem ID :	53325874
Synonyms :		Chemical Name :	S-2-Cyano-1-(1-phenylethyl)-3-(quinolin-5-yl)guanidine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.19
TPSA :	73.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0281 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00928 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000381 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.21

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

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