1-tert-Butyl 3-methyl 4-amino-1H-pyrazole-1,3-dicarboxylate

Introduction

CAS No. :	923283-63-0	MDL No. :	MFCD19703290
Formula :	C10H15N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NREJJSGJYLCPKQ-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	68365030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.11
TPSA :	96.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.31
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.5 mg/ml ; 0.00622 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.154 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	22.3 mg/ml ; 0.0925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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