3-Methylpyridazine

Introduction

CAS No. :	1632-76-4	MDL No. :	MFCD00006469
Formula :	C5H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXDRPNGTQDRKQM-UHFFFAOYSA-N
M.W :	94.11	Pubchem ID :	74208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.0
TPSA :	25.78 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	13.7 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (Ali) :	0.27
Solubility :	175.0 mg/ml ; 1.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	1.06 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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