1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol

Introduction

CAS No. :	134234-12-1	MDL No. :	MFCD00926469
Formula :	C20H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEMSVZNTSXPFJA-HNAYVOBHSA-N
M.W :	327.42	Pubchem ID :	219101
Synonyms :	CP101,606;CP 98,113;(+)-CP 101,606	Chemical Name :	1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.47
TPSA :	63.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.116 mg/ml ; 0.000355 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.156 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0143 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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