rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfo

Introduction

CAS No. :	878143-33-0	MDL No. :	MFCD01718979
Formula :	C20H26N2O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTFFGPOXNNGTGZ-RCSCTSIBSA-N
M.W :	438.49	Pubchem ID :	6918119
Synonyms :	MDL-73147EF hydrate	Chemical Name :	rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfonate hydrate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.01
TPSA :	134.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	-0.94
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	4.48 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	17.5 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0418 mg/ml ; 0.0000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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