N'-Butyl-2',3'-difluoro-[1,1'-biphenyl]-4-carbohydrazide

Introduction

CAS No. :	1816294-67-3	MDL No. :	MFCD31657386
Formula :	C17H18F2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSQKWTZHYXRTBG-UHFFFAOYSA-N
M.W :	304.33	Pubchem ID :	118418385
Synonyms :		Chemical Name :	N'-Butyl-2',3'-difluoro-[1,1'-biphenyl]-4-carbohydrazide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.01
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	4.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0186 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00752 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000234 mg/ml ; 0.0000000769 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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