4-Bromo-N'-butylbenzohydrazide

Introduction

CAS No. :	537672-41-6	MDL No. :	MFCD03603083
Formula :	C11H15BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVQCFCYPFJOOAV-UHFFFAOYSA-N
M.W :	271.15	Pubchem ID :	4596836
Synonyms :		Chemical Name :	4-Bromo-N'-butylbenzohydrazide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.36
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.151 mg/ml ; 0.000557 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0997 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00339 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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