40236-20-2 3,5-Dimethyl-4-nitro-1H-pyrrole-2-carbaldehyde

Introduction

CAS No. :	40236-20-2	MDL No. :	MFCD18810188
Formula :	C7H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOVLXRNEZYLZRL-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	25058966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.93
TPSA :	78.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.98 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-2.34
Solubility :	0.76 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.32 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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