N'-Phenylisonicotinohydrazide

Introduction

CAS No. :	91396-88-2	MDL No. :	MFCD02344904
Formula :	C12H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUDWXDLBWRHCKO-UHFFFAOYSA-N
M.W :	213.24	Pubchem ID :	225362
Synonyms :	PluriSln 1;NSC 14613;PluriSln #1;N’-phenyl-hydrazine-Isonicotinic acid;PluriSIn #1	Chemical Name :	N'-Phenylisonicotinohydrazide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.25
TPSA :	54.02 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.413 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.37 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00534 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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