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

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Chemoinformaics analysis of BRYONOLOL


Physiochemical Properties
Molecular Weight 442.728 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 26
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -4.604 nHRing 0
Solubility: LogP 6.103 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 85.0436
nHD 2 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.419
Synth 4.852
Natural Product Likeliness 3.255
NR-PPAR-gamma 0.535
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.209
Pgp-sub 0
HIA 0.018
CACO-2 -5.165
Distribution
MDCK 0.00000828
BBB 0.258
PPB 0.959898
VDSS 1.739
Metabolism
FU 0.0169584
CYP1A2-inh 0.013
CYP1A2-sub 0.431
CYP2c19-inh 0.041
CYP2c19-sub 0.969
CYP2c9-inh 0.094
CYP2c9-sub 0.146
CYP2d6-inh 0.038
CYP2d6-sub 0.4
CYP3a4-inh 0.349
CYP3a4-sub 0.837
Excretion
CL 12.587
T12 0.019
Toxicity
hERG 0.005
Ames 0.036
ROA 0.035
SkinSen 0.17
Carcinogencity 0.012
EI 0.289
Respiratory 0.908
NR-Aromatase 0.553
Antiviral Prediction
Antiviral No
Prediction 0.810349
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A database of all the medicinal plants having PAN India presence.
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