(3S,4R)-rel-3,4-Difluoropyrrolidine hydrochloride

Introduction

CAS No. :	869481-94-7	MDL No. :	MFCD20230545
Formula :	C4H8ClF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JDUYOMPVOXGHIR-HKTIBRIUSA-N
M.W :	143.56	Pubchem ID :	66880882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.01
TPSA :	12.03 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.76 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	13.1 mg/ml ; 0.0915 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	12.2 mg/ml ; 0.0849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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