4-Amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide hydrochloride

Introduction

CAS No. :	247584-10-7	MDL No. :	MFCD11040573
Formula :	C8H15ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWAOVUDRQJPVDF-UHFFFAOYSA-N
M.W :	218.68	Pubchem ID :	10220063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.53
TPSA :	86.93 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.81 mg/ml ; 0.0083 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.411 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	13.0 mg/ml ; 0.0596 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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