Canonical Smiles : CC1(CCCC2(C1CC=C3C2C(OC3)O)C)C
Inchi Key : FCSNZJLUQLZSBW-JLNYLFASSA-N
IUPAC : (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol
Pubchem ID : 11322321
Smiles : CC1(C)CCCC2(C)C3C(=CCC12)COC3O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 236.18
Volume : 257.271
Density : 0.918
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 4
TPSA : 29.46
logS : -3.929
logP: 3.773
logD7.4 : 3.703
ABSORPTION
Caco-2 Permeability : -4.471
MDCK Permeability : 0.0000193142
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.9
F30% : 0.227
DISTRIBUTION
PPB : 0.894422
VD : 1.944
BBB Penetration : 0.635
Fu : 0.209335
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.44
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.818
CYP 2C9 inhibitor : 0.143
CYP 2C9 substrate : 0.161
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.474
CYP 3A4 inhibitor : 0.049
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.655
SAscore : 4.386
Fsp : 0.867
MCE-18 : 51.571
NPscore : 3.692
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.045
DILI : 0.097
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.743
Skin Sensitization : 0.147
Carcinogencity : 0.561
Eye Corrosion : 0.004
Eye Irritation : 0.131
Respiratory Toxicity : 0.946
Bioconcentration Factor : 2.691
IGC50 : 4.283
LC50FM : 5.352
LC50DM : 5.787
NR-AR : 0.004
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.217
NR-ER : 0.077
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.005
SR-ARE : 0.03
SR-ATAD5 : 0.003
SR-HSE : 0.043
SR-MMP : 0.68
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.874
t1/2 : 0.143
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