2126903-00-0 (3aR,8aS)-2-(4-(Trifluoromethyl)pyridin-2-yl)-3a,8a-dihydro-8H-indeno[1,2-d]oxazole

Introduction

CAS No. :	2126903-00-0	MDL No. :	N/A
Formula :	C16H11F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPCGBBBEHMGVTE-UONOGXRCSA-N
M.W :	304.27	Pubchem ID :	146013165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.14
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.022 mg/ml ; 0.0000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.8
Solubility :	0.0478 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.00045 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.78

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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