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

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Chemoinformaics analysis of 14-Dien


Physiochemical Properties
Molecular Weight 473.574 nRot 5
Heavy Atom Molecular Weight 438.294 nRig 24
Exact Molecular Weight 473.264 nRing 3
Solubility: LogS -1.35 nHRing 2
Solubility: LogP 1.33 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 11
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 8 APOL 72.9278
nHD 1 BPOL 45.4502
Medicinal Chemistry Properties
QED 0.709
Synth 4.274
Natural Product Likeliness -0.714
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.127
Pgp-sub 0.03
HIA 0.036
CACO-2 -4.99
Distribution
MDCK 0.0000123
BBB 0.233
PPB 0.659776
VDSS 0.604
Metabolism
FU 0.37988
CYP1A2-inh 0.016
CYP1A2-sub 0.108
CYP2c19-inh 0.138
CYP2c19-sub 0.903
CYP2c9-inh 0.115
CYP2c9-sub 0.366
CYP2d6-inh 0.057
CYP2d6-sub 0.332
CYP3a4-inh 0.381
CYP3a4-sub 0.798
Excretion
CL 5.589
T12 0.554
Toxicity
hERG 0.11
Ames 0.191
ROA 0.19
SkinSen 0.236
Carcinogencity 0.96
EI 0.008
Respiratory 0.02
NR-Aromatase 0.093
Antiviral Prediction
Antiviral Yes
Prediction 0.827672
OSADHI

A database of all the medicinal plants having PAN India presence.
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