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Details of : Humulen-6,7-Epoxide
Canonical Smiles : CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
Inchi Key : RKQDKXOBRXTSFS-PIHCAMFYSA-N
IUPAC : (4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Pubchem ID : 5352470
Smiles : CC1=CCCC2(C)OC2CC(C)(C)C=CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 12
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 12.53
logS : -4.982
logP: 5.318
logD7.4 : 4.438
ABSORPTION
Caco-2 Permeability : -4.425
MDCK Permeability : 0.0000187902
Pgp-inhibitor : 0.035
Pgp-substrate : 0
HIA : 0.006
F20% : 0.112
F30% : 0.041
DISTRIBUTION
PPB : 0.936743
VD : 1.853
BBB Penetration : 0.126
Fu : 0.0758866
METABOLISM
CYP 1A2 inhibitor : 0.162
CYP 1A2 substrate : 0.219
CYP 2C19 inhibitor : 0.285
CYP 2C19 substrate : 0.846
CYP 2C9 inhibitor : 0.156
CYP 2C9 substrate : 0.586
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.683
CYP 3A4 inhibitor : 0.204
CYP 3A4 substrate : 0.225
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 4.564
Fsp : 0.733
MCE-18 : 35.538
NPscore : 3.624
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.093
DILI : 0.04
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.051
Skin Sensitization : 0.932
Carcinogencity : 0.694
Eye Corrosion : 0.405
Eye Irritation : 0.912
Respiratory Toxicity : 0.037
Bioconcentration Factor : 3.155
IGC50 : 3.545
LC50FM : 4.184
LC50DM : 5.866
NR-AR : 0.017
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.098
NR-ER : 0.063
NR-ER-LBD : 0.101
NR-PPAR-gamma : 0.02
SR-ARE : 0.103
SR-ATAD5 : 0.005
SR-HSE : 0.084
SR-MMP : 0.842
SR-p53 : 0.126
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.021
t1/2 : 0.127
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