(8R,9S,13S,14S,17S)-2-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenant

Introduction

CAS No. :	362-07-2	MDL No. :
Formula :	C19H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQOQDQWUFQDJMK-SSTWWWIQSA-N
M.W :	302.41	Pubchem ID :	66414
Synonyms :	2-ME2;NSC-659853;US brand name: Panzem. Abbreviation: 2-ME2.;2-Methoxy Estradiol. 2-methoxyestradiol;2-ME;Panzem;2-Hydroxyestradiol 2-methyl ether;2-MeOE2	Chemical Name :	(8R,9S,13S,14S,17S)-2-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.52
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0133 mg/ml ; 0.0000438 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.0057 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0413 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338-P308+P313-P332+P313-P337+P313-P391-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319-H335-H350-H360-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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