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

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Chemoinformaics analysis of BULLATACINONE


Physiochemical Properties
Molecular Weight 622.928 nRot 25
Heavy Atom Molecular Weight 556.4 nRig 17
Exact Molecular Weight 622.481 nRing 3
Solubility: LogS -5.438 nHRing 3
Solubility: LogP 7.416 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 111.412
nHD 2 BPOL 73.1557
Medicinal Chemistry Properties
QED 0.078
Synth 4.72
Natural Product Likeliness 1.527
NR-PPAR-gamma 0.871
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.013
Pgp-sub 0.027
HIA 0.059
CACO-2 -5.051
Distribution
MDCK 0.0000057
BBB 0.007
PPB 0.974337
VDSS 1.239
Metabolism
FU 0.0139738
CYP1A2-inh 0.005
CYP1A2-sub 0.351
CYP2c19-inh 0.06
CYP2c19-sub 0.059
CYP2c9-inh 0.049
CYP2c9-sub 0.965
CYP2d6-inh 0.003
CYP2d6-sub 0.158
CYP3a4-inh 0.244
CYP3a4-sub 0.059
Excretion
CL 6.986
T12 0.034
Toxicity
hERG 0.221
Ames 0.076
ROA 0.041
SkinSen 0.965
Carcinogencity 0.042
EI 0.015
Respiratory 0.867
NR-Aromatase 0.814
Antiviral Prediction
Antiviral No
Prediction 0.69151
OSADHI

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