5-Nitro-1H-indole-3-carbaldehyde

Introduction

CAS No. :	6625-96-3	MDL No. :	MFCD01313781
Formula :	C9H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHKYMSLVWLYDKP-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	246039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.51
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.18 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.484 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.461 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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