1-Boc-3-Hydroxy-4-phenylpiperidine

Introduction

CAS No. :	1000931-04-3	MDL No. :	MFCD08461249
Formula :	C16H23NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWNKSGVMOCONJS-UHFFFAOYSA-N
M.W :	277.36	Pubchem ID :	20664715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.24
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.271 mg/ml ; 0.000976 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.244 mg/ml ; 0.00088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.288 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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