4-(2-(2-Cyclopentylidenehydrazinyl)thiazol-4-yl)benzonitrile hydrobromide

Introduction

CAS No. :	1622921-15-6	MDL No. :	MFCD28137688
Formula :	C15H15BrN4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNWBCMSPDCSWSD-UHFFFAOYSA-N
M.W :	363.28	Pubchem ID :	86280479
Synonyms :	Remodelin hydrobromide;Remodelin (hydrobromide)	Chemical Name :	4-(2-(2-Cyclopentylidenehydrazinyl)thiazol-4-yl)benzonitrile hydrobromide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.41
TPSA :	89.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	4.52
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00393 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000516 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00156 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

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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