5-Octyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione

Introduction

CAS No. :	773881-43-9	MDL No. :	MFCD23703118
Formula :	C14H19NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMNVUZQWXKLEFP-UHFFFAOYSA-N
M.W :	265.37	Pubchem ID :	67122608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.25
TPSA :	65.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0473 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-5.08
Solubility :	0.00221 mg/ml ; 0.00000832 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00741 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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