3-Mesityl-3a,4,5,6,7,7a-hexahydro-4,7-methanobenzo[d]isoxazole

Introduction

CAS No. :	823218-99-1	MDL No. :	MFCD09266779
Formula :	C17H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKLZNTYMDOPBSE-UHFFFAOYSA-N
M.W :	255.35	Pubchem ID :	11834987
Synonyms :		Chemical Name :	3-Mesityl-3a,4,5,6,7,7a-hexahydro-4,7-methanobenzo[d]isoxazole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.71
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0128 mg/ml ; 0.0000501 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.00872 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00604 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.39

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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