36431-72-8 Theaspirane

Introduction

CAS No. :	36431-72-8	MDL No. :	MFCD00085214
Formula :	C13H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYUZHTWCNKINPY-UHFFFAOYSA-N
M.W :	194.31	Pubchem ID :	61953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.77
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.223 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.263 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.132 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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