(1R,4S)-Dimethyl 1-((R)-1-(phenylamino)-2-(p-tolyl)ethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dic

Introduction

CAS No. :	1534358-79-6	MDL No. :	MFCD31807643
Formula :	C25H25NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFPINDDCTUCUSA-DFIYOIEZSA-N
M.W :	419.47	Pubchem ID :	60156415
Synonyms :		Chemical Name :	(1R,4S)-Dimethyl 1-((R)-1-(phenylamino)-2-(p-tolyl)ethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.59
TPSA :	73.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00974 mg/ml ; 0.0000232 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00252 mg/ml ; 0.000006 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000125 mg/ml ; 0.000000299 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.39

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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