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Plant List having: 1,9-Dideoxyforskohlin | 1 | Begonia palmata |
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Details of : 1,9-Dideoxyforskohlin
Canonical Smiles : Cc(=O)Oc1C(C2C(Cccc2(C3C1(Oc(Cc3=O)(C)C=C)C)C)(C)C)O
Inchi Key : Zkzmdxuddjyaib-Sucllafcsa-N
IUPAC : [(3R,4As,5S,6S,6As,10As,10Br)-3-Ethenyl-6-Hydroxy-3,4A,7,7,10A-Pentamethyl-1-Oxo-2,5,6,6A,8,9,10,10B-Octahydrobenzo[F]Chromen-5-Yl] Acetate
Pubchem ID : 107948
Smiles : C=CC1(C)CC(=O)C2C3(C)CCCC(C)(C)C3C(O)C(OC(C)=O)C2(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.24
Volume : 399.441
Density : 0.947
nHA : 5
nHD : 1
nRot : 3
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 7
TPSA : 72.83
logS : -4.148
logP: 3.355
logD7.4 : 2.896
ABSORPTION
Caco-2 Permeability : -4.836
MDCK Permeability : 0.0000208715
Pgp-inhibitor : 0.991
Pgp-substrate : 0.006
HIA : 0.218
F20% : 0.016
F30% : 0.556
DISTRIBUTION
PPB : 0.628707
VD : 0.945
BBB Penetration : 0.955
Fu : 0.436501
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.519
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.894
CYP 2C9 inhibitor : 0.187
CYP 2C9 substrate : 0.163
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.258
CYP 3A4 inhibitor : 0.71
CYP 3A4 substrate : 0.441
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MEDICINAL CHEMISTRY
QED : 0.589
SAscore : 4.783
Fsp : 0.818
MCE-18 : 70.2
NPscore : 3.241
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 : 0.007
H-HT : 0.174
DILI : 0.287
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.698
FDAMDD : 0.059
Skin Sensitization : 0.076
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.969
Bioconcentration Factor : 1.302
IGC50 : 3.989
LC50FM : 6.253
LC50DM : 6.387
NR-AR : 0.001
NR-AR-LBD: 0.008
NR-AhR : 0.028
NR-Aromatase : 0.338
NR-ER : 0.07
NR-ER-LBD : 0.311
NR-PPAR-gamma : 0.016
SR-ARE : 0.042
SR-ATAD5 : 0.026
SR-HSE : 0.033
SR-MMP : 0.631
SR-p53 : 0.648
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.753
t1/2 : 0.122
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