3,4-Dimethyl-1H-pyrazole phosphate

Introduction

CAS No. :	202842-98-6	MDL No. :	MFCD09842544
Formula :	C5H11N2O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXKCHCXZBPLTAE-UHFFFAOYSA-N
M.W :	194.13	Pubchem ID :	11446863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	42.78
TPSA :	116.25 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.75
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	43.2 mg/ml ; 0.223 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	28.0 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.32 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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