2-(2-(Propan-2-ylidene)hydrazinyl)isonicotinic acid

Introduction

CAS No. :	1620569-20-1	MDL No. :	MFCD28101720
Formula :	C9H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFMMLZUHQYAYHI-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	84820097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.8
TPSA :	74.58 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.7 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.76 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.923 mg/ml ; 0.00478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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