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Chemoinformaics analysis of Dryobalanolide


Physiochemical Properties
Molecular Weight 486.693 nRot 1
Heavy Atom Molecular Weight 440.325 nRig 30
Exact Molecular Weight 486.335 nRing 6
Solubility: LogS -4.825 nHRing 1
Solubility: LogP 4.155 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 84.7825
nHD 3 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.376
Synth 6.686
Natural Product Likeliness 3.528
NR-PPAR-gamma 0.053
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.065
Pgp-sub 0.374
HIA 0.007
CACO-2 -5.349
Distribution
MDCK 0.00000974
BBB 0.097
PPB 0.889983
VDSS 0.558
Metabolism
FU 0.0406726
CYP1A2-inh 0.008
CYP1A2-sub 0.78
CYP2c19-inh 0.016
CYP2c19-sub 0.875
CYP2c9-inh 0.083
CYP2c9-sub 0.036
CYP2d6-inh 0.007
CYP2d6-sub 0.09
CYP3a4-inh 0.896
CYP3a4-sub 0.597
Excretion
CL 4.489
T12 0.258
Toxicity
hERG 0.333
Ames 0.014
ROA 0.808
SkinSen 0.075
Carcinogencity 0.021
EI 0.011
Respiratory 0.967
NR-Aromatase 0.908
Antiviral Prediction
Antiviral Yes
Prediction 0.723883
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