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

Introduction

CAS No. :	198904-85-7	MDL No. :	MFCD04035550
Formula :	C17H21N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GIMJTKJSKPENNG-UHFFFAOYSA-N
M.W :	299.37	Pubchem ID :	9796325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.99
TPSA :	63.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.122 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0515 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000345 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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

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