154477-55-1|Methyl 2-(4-(4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methylpropano

Introduction

CAS No. :	154477-55-1	MDL No. :	MFCD08063765
Formula :	C33H39NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGQMZSGBFIPEKX-UHFFFAOYSA-N
M.W :	513.67	Pubchem ID :	9958101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.39
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	155.17
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.06
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	3.97
Log Po/w (SILICOS-IT) :	6.53
Consensus Log Po/w :	5.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.89
Solubility :	0.000666 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.29
Solubility :	0.000264 mg/ml ; 0.000000514 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.000000278 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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