5-Chlorobenzo[d]oxazol-2-amine

Introduction

CAS No. :	61-80-3	MDL No. :	MFCD00005770
Formula :	C7H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGCODSQDUUUKIV-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	6103
Synonyms :	2-Amino-5-chlorobenzoxazole;NSC 24995;AI3-63120, Contrazole, Deflexol, Flexilon, Flexin, McN-485, USAF MA-12, Zoxamin, Zoxazolamine, Zoxine;Contrazole	Chemical Name :	5-Chlorobenzo[d]oxazol-2-amine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.42
TPSA :	52.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.154 mg/ml ; 0.000911 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.107 mg/ml ; 0.000635 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.115 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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