trans-methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate hydrochloride

Introduction

CAS No. :	1236862-40-0	MDL No. :	MFCD27992051
Formula :	C12H15ClFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZPNZFQTGORIKF-DHXVBOOMSA-N
M.W :	259.70	Pubchem ID :	73425336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.25
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.39 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.794 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.09 mg/ml ; 0.000347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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