3-(4-(Trifluoromethyl)benzyl)azetidine hydrochloride

Introduction

CAS No. :	1203685-18-0	MDL No. :	MFCD14705733
Formula :	C11H13ClF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MBDLPYRHZMBWMZ-UHFFFAOYSA-N
M.W :	251.68	Pubchem ID :	47002379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.4
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0543 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0991 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0113 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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