alpha-Pinene Oxide

Introduction

CAS No. :	1686-14-2	MDL No. :	MFCD00066955
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQFUSWIGRKFAHK-UHFFFAOYSA-N
M.W :	152.23	Pubchem ID :	91508
Synonyms :		Chemical Name :	alpha-Pinene Oxide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.7
TPSA :	12.53 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.14 mg/ml ; 0.00749 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.44 mg/ml ; 0.00945 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.58 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P271-P280-P304+P340+P311-P370+P378-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H227-H331	Packing Group:	Ⅲ
GHS Pictogram:

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