3-Chloro-1-ethylpyrrolidine

Introduction

CAS No. :	3608-70-6	MDL No. :	N/A
Formula :	C6H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDBPDIQNBCWYOY-UHFFFAOYSA-N
M.W :	133.62	Pubchem ID :	19819781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.45
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.25 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	10.8 mg/ml ; 0.0808 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	4.54 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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