(41S,7aR,13aR,13bR)-Dodecahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(41H)-one

Introduction

CAS No. :	6882-68-4	MDL No. :	MFCD00238686
Formula :	C15H24N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSBXGIUJOOQZMP-BHPKHCPMSA-N
M.W :	248.36	Pubchem ID :	165549
Synonyms :	Sophoradin;5-Epidihydrosophocarpine;(-)-Sophoridine;Dihydro-5-episophocarpine	Chemical Name :	(41S,7aR,13aR,13bR)-Dodecahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(41H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.58
TPSA :	23.55 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.05 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (Ali) :	-1.69
Solubility :	5.13 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	5.17 mg/ml ; 0.0208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	1544
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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