Octahydro-2H-chromen-2-one

Introduction

CAS No. :	4430-31-3	MDL No. :	MFCD00221714
Formula :	C9H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSFLYJIWLHSQLG-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	20487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.43
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.59 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.33 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.56 mg/ml ; 0.0296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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