(S)-N-boc-3-fluoropyrrolidine

Introduction

CAS No. :	479253-00-4	MDL No. :	MFCD04114064
Formula :	C9H16FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUECTKVSIDXQQE-ZETCQYMHSA-N
M.W :	189.23	Pubchem ID :	18453464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.84
TPSA :	29.54 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.64 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.47 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	10.0 mg/ml ; 0.053 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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