((3S,4R)-3-Amino-4-hydroxypiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-indol-2-yl)-7-methoxy-1-methyl

Introduction

CAS No. :	1652591-81-5	MDL No. :	MFCD30343874
Formula :	C27H32ClN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MULKOGJHUZTANI-ADMBKAPUSA-N
M.W :	510.03	Pubchem ID :	86340151
Synonyms :	GSK484 (hydrochloride);GSK484 hydrochloride	Chemical Name :	((3S,4R)-3-Amino-4-hydroxypiperidin-1-yl)(2-(1-(cyclopropylmethyl)-1H-indol-2-yl)-7-methoxy-1-methyl-1H-benzo[d]imidazol-5-yl)methanone hydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.41
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	146.94
TPSA :	98.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00969 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.0163 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00249 mg/ml ; 0.00000488 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.43

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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