384338-21-0 1-Benzyl-4-methylpiperidin-3-ol 4-methylbenzenesulfonate

Introduction

CAS No. :	384338-21-0	MDL No. :	MFCD18205833
Formula :	C20H27NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXZHVWWLFJWBQN-UHFFFAOYSA-N
M.W :	377.50	Pubchem ID :	22253590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.38
TPSA :	86.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.545 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	2.31 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.494 mg/ml ; 0.00131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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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