(15S,31R)-36,54-Dimethoxy-16,32-dimethyl-15,16,17,18,31,32,33,34-octahydro-2,6-dioxa-1(4,5)-[1,3]dio

Introduction

CAS No. :	481-49-2	MDL No. :	MFCD00210482
Formula :	C37H38N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVPXVXANRNDGTA-WDYNHAJCSA-N
M.W :	606.71	Pubchem ID :	10206
Synonyms :	O-Methylcepharanoline;NSC-623442;Cepharanthin;6',12'-Dimethoxy-2,2'-dimethyl-6,7-[methylenebis- (oxy)]oxyacanthan	Chemical Name :	(15S,31R)-36,54-Dimethoxy-16,32-dimethyl-15,16,17,18,31,32,33,34-octahydro-2,6-dioxa-1(4,5)-[1,3]dioxolo[4,5-g]isoquinolina-3(7,1)-isoquinolina-5(1,3),7(1,4)-dibenzenacyclooctaphane

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.35
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	179.15
TPSA :	61.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.13
Log Po/w (XLOGP3) :	6.54
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	3.96
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	5.36

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.98
Solubility :	0.00000629 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.64
Solubility :	0.000014 mg/ml ; 0.0000000231 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.32
Solubility :	0.0000000288 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	7.01

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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