1-Chloroanthraquinone

Introduction

CAS No. :	82-44-0	MDL No. :	MFCD00001189
Formula :	C14H7ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOCJQSFSGAZAPQ-UHFFFAOYSA-N
M.W :	242.66	Pubchem ID :	6709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.76
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00482 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.0028 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000331 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

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

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