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

Introduction

CAS No. :	1038915-73-9	MDL No. :	MFCD28167748
Formula :	C26H28N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCPFHXWLJMNKNC-PFEQFJNWSA-N
M.W :	492.59	Pubchem ID :	78357761
Synonyms :	MK-4827 tosylate;MK-4827 (tosylate)	Chemical Name :	(S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.23
TPSA :	135.69 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 :	No
Log Kp (skin permeation) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.102 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.193 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00205 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.77

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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