1-(4-(tert-Butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol

Introduction

CAS No. :	50679-08-8	MDL No. :
Formula :	C32H41NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUGOEEXESWIERI-UHFFFAOYSA-N
M.W :	471.67	Pubchem ID :	5405
Synonyms :	MDL-991;NSC 665802;Terfen;Seldane;BRN 5857899;DL-Terfenadine;MDL 9918;(±)-Terfenadine	Chemical Name :	1-(4-(tert-Butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-ol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	149.82
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.81
Log Po/w (XLOGP3) :	6.57
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	4.8
Log Po/w (SILICOS-IT) :	6.71
Consensus Log Po/w :	5.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.69
Solubility :	0.0000963 mg/ml ; 0.000000204 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.29
Solubility :	0.0000244 mg/ml ; 0.0000000517 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.15
Solubility :	0.000000335 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.15

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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