4-(4-Cyclopropyl-1H-imidazol-1-yl)-N-(3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl)picolinamide

Introduction

CAS No. :	1262041-49-5	MDL No. :	MFCD30534397
Formula :	C23H21N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGCMQKWOUIMBEP-UHFFFAOYSA-N
M.W :	411.46	Pubchem ID :	57504987
Synonyms :	ASK1-IN-1	Chemical Name :	4-(4-Cyclopropyl-1H-imidazol-1-yl)-N-(3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl)picolinamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.82
TPSA :	90.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.083 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.131 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000188 mg/ml ; 0.000000457 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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