trans-4-(2-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	1049978-59-7	MDL No. :	MFCD06804651
Formula :	C12H13ClF3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSYNBLMPHGKCFM-RJUBDTSPSA-N
M.W :	295.69	Pubchem ID :	56971985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.98
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	3.96 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	41.1 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.129 mg/ml ; 0.000436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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