166964-09-6|4-Chloro-3-methylisoxazol-5-amine

Introduction

CAS No. :	166964-09-6	MDL No. :	MFCD08443950
Formula :	C4H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMZMMMMDQVQCHL-UHFFFAOYSA-N
M.W :	132.55	Pubchem ID :	10582822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.88
TPSA :	52.05 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.17 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.45 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	1.88 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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