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

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Chemoinformaics analysis of drimenin


Physiochemical Properties
Molecular Weight 234.339 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 15
Exact Molecular Weight 234.162 nRing 3
Solubility: LogS -3.858 nHRing 1
Solubility: LogP 4.682 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.735
Synth 3.924
Natural Product Likeliness 2.563
NR-PPAR-gamma 0.182
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.109
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.667
Distribution
MDCK 0.0000239
BBB 0.142
PPB 0.946319
VDSS 2.317
Metabolism
FU 0.0493772
CYP1A2-inh 0.204
CYP1A2-sub 0.523
CYP2c19-inh 0.115
CYP2c19-sub 0.625
CYP2c9-inh 0.341
CYP2c9-sub 0.808
CYP2d6-inh 0.132
CYP2d6-sub 0.842
CYP3a4-inh 0.055
CYP3a4-sub 0.225
Excretion
CL 15.171
T12 0.232
Toxicity
hERG 0.015
Ames 0.01
ROA 0.91
SkinSen 0.508
Carcinogencity 0.914
EI 0.45
Respiratory 0.956
NR-Aromatase 0.634
Antiviral Prediction
Antiviral Yes
Prediction 0.868195
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