tert-Butyl 2-(4-(pyridin-2-yl)benzylidene)hydrazinecarboxylate

Introduction

CAS No. :	198904-84-6	MDL No. :	MFCD09701469
Formula :	C17H19N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	297.35	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.87
TPSA :	63.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0627 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0208 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000788 mg/ml ; 0.00000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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

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