Seladelpar

Introduction

CAS No. :	851528-79-5	MDL No. :	MFCD28502443
Formula :	C21H23F3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWHYSEDOYMYMNM-QGZVFWFLSA-N
M.W :	444.46	Pubchem ID :	11236126
Synonyms :	MBX-8025

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.53
TPSA :	90.29 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	4.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00187 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.84
Solubility :	0.0000638 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000659 mg/ml ; 0.000000148 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

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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