N-((5-Chloropyridin-2-yl)carbamothioyl)-3-nitro-4-(piperidin-1-yl)benzamide

Introduction

CAS No. :	838810-96-1	MDL No. :	MFCD05848166
Formula :	C18H18ClN5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFOKREIUUQFDNW-UHFFFAOYSA-N
M.W :	419.89	Pubchem ID :	2983566
Synonyms :		Chemical Name :	N-((5-Chloropyridin-2-yl)carbamothioyl)-3-nitro-4-(piperidin-1-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	117.13
TPSA :	135.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
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) :	2.05
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.0047 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.76
Solubility :	0.0000732 mg/ml ; 0.000000174 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00179 mg/ml ; 0.00000426 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.14

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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