(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-6,7,8,9,12,13,14,14a-octahydro-1H-cyclopenta[f]

Introduction

CAS No. :	20350-15-6	MDL No. :	MFCD00083258
Formula :	C16H24O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	280.36	Pubchem ID :	-
Synonyms :	BFA;Decumbin;Bredfeldin A;Synergisidin;NSC 244390;NSC 107456;NSC 89671;NSC 56310;Nectrolide;Ascotoxin;Cyanein	Chemical Name :	(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-6,7,8,9,12,13,14,14a-octahydro-1H-cyclopenta[f][1]oxacyclotridecin-4(11aH)-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.46
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.395 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.25 mg/ml ; 0.000893 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	41.9 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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