215610-30-3 5-Methoxy-1H-pyrazole

Introduction

CAS No. :	215610-30-3	MDL No. :	MFCD28011352
Formula :	C4H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGSNZVRXASCXRP-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	17852300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.08
TPSA :	37.91 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.11
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	5.67 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	12.7 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	5.15 mg/ml ; 0.0525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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