3-Amino-1-benzhydryl-azetidine mesylate

Introduction

CAS No. :	1373253-26-9	MDL No. :	MFCD20489148
Formula :	C17H22N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JICKOKVDHRVNEZ-UHFFFAOYSA-N
M.W :	334.43	Pubchem ID :	56965751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.18
TPSA :	92.01 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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	8.57 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	76.1 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00951 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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