Pent-4-ene-1-sulfonamide

Introduction

CAS No. :	245368-50-7	MDL No. :	MFCD19382091
Formula :	C5H11NO2S	Boiling Point :	-
Linear Structure Formula :	SO2NH2(CH2)3C2H3	InChI Key :	GUYDOCPILYZNEK-UHFFFAOYSA-N
M.W :	149.21	Pubchem ID :	11788380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.35
TPSA :	68.54 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	26.7 mg/ml ; 0.179 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.01 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	12.2 mg/ml ; 0.0818 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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