tert-Butyl 2-(2,5-difluorobenzoyl)hydrazinecarboxylate

Introduction

CAS No. :	1079843-62-1	MDL No. :	MFCD23700206
Formula :	C12H14F2N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PAPCXRVVAHZZHH-UHFFFAOYSA-N
M.W :	272.25	Pubchem ID :	66806144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.1
TPSA :	67.43 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.417 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.121 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0336 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

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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