5-((1R,2aR,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-Hydroxy-9a,11a-dimethylhexadecahydronaphtho[1',2':6,7]inde

Introduction

CAS No. :	465-39-4	MDL No. :	MFCD00210361
Formula :	C24H32O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	384.51	Pubchem ID :	-
Synonyms :	Bufogenin;Recibufogenin;Bufotenine;RBG;Respigon;NSC 90783	Chemical Name :	5-((1R,2aR,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-Hydroxy-9a,11a-dimethylhexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-1-yl)-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.79
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.66
TPSA :	62.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00817 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00677 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00305 mg/ml ; 0.00000793 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.98

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

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