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Details of : 4,9-Dihydroxy-Alpha-Lapachone
Canonical Smiles : CC1(CC(C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C
Inchi Key : KGIQEUTUJPXAKQ-VIFPVBQESA-N
IUPAC : (4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Pubchem ID : 44575422
Smiles : CC1(CC(C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 274.08
Volume : 270.459
Density : 1.013
nHA : 5
nHD : 3
nRot : 0
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 86.99
logS : -3.981
logP: 3.661
logD7.4 : 2.452
ABSORPTION
Caco-2 Permeability : -4.9
MDCK Permeability : 0.0000224992
Pgp-inhibitor : 0.045
Pgp-substrate : 0
HIA : 0.026
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.981284
VD : 0.56
BBB Penetration : 0.016
Fu : 0.0398115
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.508
CYP 2C19 inhibitor : 0.246
CYP 2C19 substrate : 0.089
CYP 2C9 inhibitor : 0.742
CYP 2C9 substrate : 0.796
CYP 2D6 inhibitor : 0.634
CYP 2D6 substrate : 0.247
CYP 3A4 inhibitor : 0.251
CYP 3A4 substrate : 0.148
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MEDICINAL CHEMISTRY
QED : 0.643
SAscore : 2.804
Fsp : 0.267
MCE-18 : 44.211
NPscore : 1.619
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.36
DILI : 0.938
AMES Toxicity : 0.563
Rat Oral Acute Toxicity : 0.255
FDAMDD : 0.285
Skin Sensitization : 0.888
Carcinogencity : 0.551
Eye Corrosion : 0.003
Eye Irritation : 0.785
Respiratory Toxicity : 0.238
Bioconcentration Factor : 0.862
IGC50 : 3.848
LC50FM : 4.531
LC50DM : 5.706
NR-AR : 0.005
NR-AR-LBD: 0.294
NR-AhR : 0.968
NR-Aromatase : 0.097
NR-ER : 0.433
NR-ER-LBD : 0.664
NR-PPAR-gamma : 0.967
SR-ARE : 0.889
SR-ATAD5 : 0.463
SR-HSE : 0.872
SR-MMP : 0.938
SR-p53 : 0.957
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.691
t1/2 : 0.516
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