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

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Chemoinformaics analysis of Plaunol C


Physiochemical Properties
Molecular Weight 372.373 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 28
Exact Molecular Weight 372.121 nRing 5
Solubility: LogS -3.611 nHRing 3
Solubility: LogP 1.146 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 52.3499
nHD 2 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.623
Synth 5.598
Natural Product Likeliness 3.133
NR-PPAR-gamma 0.095
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.158
HIA 0.006
CACO-2 -5.408
Distribution
MDCK 0.0000206
BBB 0.801
PPB 0.531954
VDSS 0.437
Metabolism
FU 0.545612
CYP1A2-inh 0.013
CYP1A2-sub 0.152
CYP2c19-inh 0.027
CYP2c19-sub 0.087
CYP2c9-inh 0.022
CYP2c9-sub 0.06
CYP2d6-inh 0.004
CYP2d6-sub 0.175
CYP3a4-inh 0.327
CYP3a4-sub 0.275
Excretion
CL 7.594
T12 0.41
Toxicity
hERG 0.034
Ames 0.196
ROA 0.969
SkinSen 0.086
Carcinogencity 0.924
EI 0.06
Respiratory 0.978
NR-Aromatase 0.665
Antiviral Prediction
Antiviral Yes
Prediction 0.587033
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