2-(3-Hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide

Introduction

CAS No. :	69-81-8	MDL No. :	MFCD00130253
Formula :	C10H12N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSCSSDNTQJGTJT-UHFFFAOYSA-N
M.W :	236.23	Pubchem ID :	2557
Synonyms :	Adrenochrome Monosemicarbazone;NSC 73742;Adona;AC-17;Adrenochrome Semicarbazone	Chemical Name :	2-(3-Hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.96
TPSA :	108.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	-1.56
Log Po/w (WLOGP) :	-1.67
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	153.0 mg/ml ; 0.646 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	149.0 mg/ml ; 0.63 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	192.0 mg/ml ; 0.813 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

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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