(2S,3R,5S)-2-((S)-1-((3S,6aR,11aS,11bR)-3-Hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H

Introduction

CAS No. :	60-70-8	MDL No. :	MFCD00468124
Formula :	C27H39NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MALFODICFSIXPO-KFKQDBFTSA-N
M.W :	409.60	Pubchem ID :	6070
Synonyms :	NSC17821;NSC23880	Chemical Name :	(2S,3R,5S)-2-((S)-1-((3S,6aR,11aS,11bR)-3-Hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H-benzo[a]fluoren-9-yl)ethyl)-5-methylpiperidin-3-ol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	127.88
TPSA :	52.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	4.12
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00304 mg/ml ; 0.00000742 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00285 mg/ml ; 0.00000696 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.00102 mg/ml ; 0.0000025 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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