N-((4-(2-Ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenethyl)carbamoyl)-4-methylbenzenesulfon

Introduction

CAS No. :	415903-37-6	MDL No. :	MFCD16628076
Formula :	C26H29N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZVLFTCYCLXTGV-UHFFFAOYSA-N
M.W :	491.61	Pubchem ID :	11677589
Synonyms :	CJ-023423;RQ-00000007;CAS#415903-37-6;CJ-23423;AT-001;AAT-007	Chemical Name :	N-((4-(2-Ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenethyl)carbamoyl)-4-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.27
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.92
TPSA :	114.36 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.0012 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.000102 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.32
Solubility :	0.000000236 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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