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

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Chemoinformaics analysis of Hotrienol


Physiochemical Properties
Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -1.721 nHRing 0
Solubility: LogP 2.392 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.484
Synth 3.953
Natural Product Likeliness 2.87
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.346
Distribution
MDCK 0.0000313
BBB 0.997
PPB 0.699795
VDSS 1.626
Metabolism
FU 0.331437
CYP1A2-inh 0.048
CYP1A2-sub 0.447
CYP2c19-inh 0.062
CYP2c19-sub 0.832
CYP2c9-inh 0.024
CYP2c9-sub 0.409
CYP2d6-inh 0.02
CYP2d6-sub 0.308
CYP3a4-inh 0.244
CYP3a4-sub 0.376
Excretion
CL 8.467
T12 0.776
Toxicity
hERG 0.018
Ames 0.01
ROA 0.129
SkinSen 0.953
Carcinogencity 0.379
EI 0.991
Respiratory 0.581
NR-Aromatase 0.043
Antiviral Prediction
Antiviral No
Prediction 0.947989
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A database of all the medicinal plants having PAN India presence.
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