(S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide

Introduction

CAS No. :	1038915-60-4	MDL No. :	MFCD17779309
Formula :	C19H20N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCHKPVIQAHNQLW-CQSZACIVSA-N
M.W :	320.39	Pubchem ID :	24958200
Synonyms :	MK-4827	Chemical Name :	(S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.26
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.96
TPSA :	72.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.104 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.132 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00134 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

Signal Word:	Danger	Class:
Precautionary Statements:	P260-P264-P270-P280-P281-P330-P301+P312-P405-P501	UN#:
Hazard Statements:	H302-H340	Packing Group:
GHS Pictogram:

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