N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazol

Introduction

CAS No. :	480449-70-5	MDL No. :	MFCD13195544
Formula :	C24H30ClN7O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGVDHZBSSITLCT-JLJPHGGASA-N
M.W :	548.06	Pubchem ID :	10280735
Synonyms :	DU-176;Savaysa;DU-176b	Chemical Name :	N1-(5-Chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	143.24
TPSA :	164.87 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.26

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.111 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.0179 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00213 mg/ml ; 0.00000389 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.04

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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