rel-5-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]di

Introduction

CAS No. :	31008-19-2	MDL No. :	MFCD07781423
Formula :	C21H22O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWOGQCSIVCQXBT-LATRNWQMSA-N
M.W :	370.40	Pubchem ID :	10926754
Synonyms :		Chemical Name :	rel-5-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)benzo[d][1,3]dioxole

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.92
TPSA :	55.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0395 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0868 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00303 mg/ml ; 0.00000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.3

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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