5-Bromopyrimidine-2-carbohydrazide

Introduction

CAS No. :	87362-30-9	MDL No. :	MFCD00507173
Formula :	C5H5BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJXSDXNXYBHKPH-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	13954239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.63
TPSA :	80.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	10.7 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	21.6 mg/ml ; 0.0998 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.53 mg/ml ; 0.00703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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