Methyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate

Introduction

CAS No. :	220131-57-7	MDL No. :	MFCD06135640
Formula :	C6H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCAGGGNPYWRFJL-UHFFFAOYSA-N
M.W :	166.14	Pubchem ID :	4772908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.09
TPSA :	93.93 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	-0.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	7.89 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.74 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	103.0 mg/ml ; 0.622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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