1628557-00-5 (6-Morpholinopyridazin-3-yl)methanamine hydrochloride

Introduction

CAS No. :	1628557-00-5	MDL No. :	MFCD28134597
Formula :	C9H15ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPRRIBZNDBRTTH-UHFFFAOYSA-N
M.W :	230.70	Pubchem ID :	86280328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.4
TPSA :	64.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	14.7 mg/ml ; 0.0638 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	71.9 mg/ml ; 0.311 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.99 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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