Benzyl 2-methyl-2-(methylsulfonyl)pent-4-enoate

Introduction

CAS No. :	1942858-50-5	MDL No. :	MFCD30530547
Formula :	C14H18O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWUXUMPMYUOEIY-UHFFFAOYSA-N
M.W :	282.36	Pubchem ID :	127264685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.87
TPSA :	68.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.406 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.104 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0231 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.27

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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