1-butyl-4-Nitroso-1H-pyrazol-5-amine hydrochloride

Introduction

CAS No. :	1956389-91-5	MDL No. :	MFCD30180249
Formula :	C7H13ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQQPDRQHSLTNRP-UHFFFAOYSA-N
M.W :	204.66	Pubchem ID :	121225750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.73
TPSA :	73.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.13 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.231 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	5.16 mg/ml ; 0.0252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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