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

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Chemoinformaics analysis of Clovanediol


Physiochemical Properties
Molecular Weight 238.371 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 238.193 nRing 3
Solubility: LogS -2.139 nHRing 0
Solubility: LogP 2.512 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 2 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.681
Synth 5.577
Natural Product Likeliness 3.122
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.659
HIA 0.004
CACO-2 -4.704
Distribution
MDCK 0.0000177
BBB 0.424
PPB 0.667459
VDSS 1.275
Metabolism
FU 0.358134
CYP1A2-inh 0.022
CYP1A2-sub 0.192
CYP2c19-inh 0.021
CYP2c19-sub 0.827
CYP2c9-inh 0.042
CYP2c9-sub 0.369
CYP2d6-inh 0.01
CYP2d6-sub 0.502
CYP3a4-inh 0.133
CYP3a4-sub 0.169
Excretion
CL 9.098
T12 0.539
Toxicity
hERG 0.036
Ames 0.021
ROA 0.965
SkinSen 0.574
Carcinogencity 0.672
EI 0.337
Respiratory 0.969
NR-Aromatase 0.066
Antiviral Prediction
Antiviral Yes
Prediction 0.884125
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