1-((4-Hydrazinylbenzyl)sulfonyl)pyrrolidine hydrochloride

Introduction

CAS No. :	334981-11-2	MDL No. :	MFCD09833119
Formula :	C11H18ClN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDPFNFGHCNPPAI-UHFFFAOYSA-N
M.W :	291.80	Pubchem ID :	45356871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.47
TPSA :	83.81 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.74 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.368 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.394 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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

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