219537-99-2 4,4'-(Cyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-2-carbaldehyde)

Introduction

CAS No. :	219537-99-2	MDL No. :	MFCD32633638
Formula :	C17H16O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNJCDIPBYVYSCY-UHFFFAOYSA-N
M.W :	316.44	Pubchem ID :	11370505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.58
TPSA :	90.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	7.57
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0118 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.64
Solubility :	0.000731 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00109 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

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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