N-Methylpyridazin-4-amine

Introduction

CAS No. :	16401-70-0	MDL No. :	MFCD09999398
Formula :	C5H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYYGTADJURIVJO-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	23080684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.34
TPSA :	37.81 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	13.8 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	74.0 mg/ml ; 0.678 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.03 mg/ml ; 0.0094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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