(S)-5-(Benzyloxy)-2-(2,2-diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Introduction

CAS No. :	1316755-16-4	MDL No. :	MFCD28502251
Formula :	C32H29NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHBCIXGRCZIPNQ-MHZLTWQESA-N
M.W :	507.58	Pubchem ID :	9937291
Synonyms :	EMA401;PD-126055;(S) PD-126055	Chemical Name :	(S)-5-(Benzyloxy)-2-(2,2-diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.72
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	5.51
Consensus Log Po/w :	4.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.39
Solubility :	0.000205 mg/ml ; 0.000000403 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.97
Solubility :	0.0000544 mg/ml ; 0.000000107 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.34
Solubility :	0.000000231 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.39

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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