33301-41-6 1-Benzhydrylazetidin-3-yl methanesulfonate

Introduction

CAS No. :	33301-41-6	MDL No. :	MFCD00159216
Formula :	C17H19NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSVZMUILYMLJCF-UHFFFAOYSA-N
M.W :	317.40	Pubchem ID :	2758716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.87
TPSA :	54.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0806 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.094 mg/ml ; 0.000296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00371 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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