N-Benzyl-3-bromo-1-methyl-4-nitro-1H-pyrazol-5-amine

Introduction

CAS No. :	155601-07-3	MDL No. :	MFCD30180246
Formula :	C11H11BrN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHGKIYFHDLVZIM-UHFFFAOYSA-N
M.W :	311.14	Pubchem ID :	22918628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.8
TPSA :	75.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.023 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00592 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0321 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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