(3S,6S,7R,7aR,8S,9S,10S,11aR,12R,12aR,13R,14R)-1-Ethyl-10,13-dimethoxy-3-(methoxymethyl)tetradecahyd

Introduction

CAS No. :	466-26-2	MDL No. :	MFCD01673484
Formula :	C24H39NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRARAKHBJHWUHW-UHFFFAOYSA-N
M.W :	437.57	Pubchem ID :	120682
Synonyms :	Bullatine B	Chemical Name :	(3S,6S,7R,7aR,8S,9S,10S,11aR,12R,12aR,13R,14R)-1-Ethyl-10,13-dimethoxy-3-(methoxymethyl)tetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-6,8,11a-triol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.87
TPSA :	91.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	2.86 mg/ml ; 0.00653 mol/l
Class :	Soluble
Log S (Ali) :	-1.41
Solubility :	16.9 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	11.0 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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