1-(4-Chlorophenyl)-N-(3-cyano-4-(4-morpholinopiperidin-1-yl)phenyl)-5-methyl-1H-pyrazole-4-carboxami

Introduction

CAS No. :	288250-47-5	MDL No. :	MFCD28099803
Formula :	C27H29ClN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWZNJVZTAWBIFG-UHFFFAOYSA-N
M.W :	505.01	Pubchem ID :	22227931
Synonyms :		Chemical Name :	1-(4-Chlorophenyl)-N-(3-cyano-4-(4-morpholinopiperidin-1-yl)phenyl)-5-methyl-1H-pyrazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.37
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	146.93
TPSA :	86.42 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00239 mg/ml ; 0.00000473 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00242 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000471 mg/ml ; 0.0000000933 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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