1,3,5-Trimethylpyrazole

Introduction

CAS No. :	1072-91-9	MDL No. :	MFCD00015536
Formula :	C6H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNOQAFMOBRWDKQ-UHFFFAOYSA-N
M.W :	110.16	Pubchem ID :	14081
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.42
TPSA :	17.82 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	2.56 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	11.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.42 mg/ml ; 0.031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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