γ-Oryzanol

Introduction

CAS No. :	11042-64-1	MDL No. :	MFCD00867548
Formula :	C40H58O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	602.89	Pubchem ID :	-
Synonyms :	Gamma-Oryzanol

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.72
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	183.01
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.19
Log Po/w (XLOGP3) :	12.05
Log Po/w (WLOGP) :	10.04
Log Po/w (MLOGP) :	6.96
Log Po/w (SILICOS-IT) :	9.42
Consensus Log Po/w :	8.93

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.68
Solubility :	0.0000000127 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.23
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.09
Solubility :	0.000000491 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P262-P264-P280-P362-P302+P350+P310-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅱ
GHS Pictogram:

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