2,5-Dimethyl-1H-pyrrole-3,4-dicarbaldehyde

Introduction

CAS No. :	56139-74-3	MDL No. :	MFCD02660558
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJDZUXWJEWKBKE-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	4328171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.5
TPSA :	49.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.33 mg/ml ; 0.0551 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	13.3 mg/ml ; 0.0878 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.829 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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