(-)-(5AS,10br)-5a,10b-dihydro-2-(2,4,6-trimethylphenyl)-4h,6h-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,

Introduction

CAS No. :	919102-70-8	MDL No. :	MFCD09787521
Formula :	C21H22ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUECWMLEUCWYOS-OZYANKIXSA-M
M.W :	367.87	Pubchem ID :	17039486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.99
TPSA :	30.93 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.88
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.000897 mg/ml ; 0.00000244 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.002 mg/ml ; 0.00000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000632 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.13

Signal Word:	Warning	Class:
Precautionary Statements:	P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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