OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Dryobalanone


Physiochemical Properties
Molecular Weight 458.727 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 22
Exact Molecular Weight 458.376 nRing 4
Solubility: LogS -5.139 nHRing 0
Solubility: LogP 5.758 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 85.8456
nHD 2 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.45
Synth 4.814
Natural Product Likeliness 3.036
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.204
Pgp-sub 0
HIA 0.004
CACO-2 -5.202
Distribution
MDCK 0.0000213
BBB 0.183
PPB 0.945445
VDSS 0.93
Metabolism
FU 0.0140894
CYP1A2-inh 0.064
CYP1A2-sub 0.31
CYP2c19-inh 0.13
CYP2c19-sub 0.936
CYP2c9-inh 0.231
CYP2c9-sub 0.72
CYP2d6-inh 0.037
CYP2d6-sub 0.453
CYP3a4-inh 0.498
CYP3a4-sub 0.218
Excretion
CL 6.06
T12 0.199
Toxicity
hERG 0.034
Ames 0.002
ROA 0.026
SkinSen 0.872
Carcinogencity 0.027
EI 0.526
Respiratory 0.964
NR-Aromatase 0.061
Antiviral Prediction
Antiviral No
Prediction 0.698557
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