7145-60-0 6-Chloro-N,N-dimethylpyridazin-3-amine

Introduction

CAS No. :	7145-60-0	MDL No. :	MFCD02732844
Formula :	C6H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APSLTSHWUCNYLS-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	252474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.25
TPSA :	29.02 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.43 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	10.5 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.679 mg/ml ; 0.00431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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