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

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Chemoinformaics analysis of Herpetotriol


Physiochemical Properties
Molecular Weight 536.577 nRot 9
Heavy Atom Molecular Weight 504.321 nRig 27
Exact Molecular Weight 536.205 nRing 5
Solubility: LogS -3.618 nHRing 2
Solubility: LogP 2.187 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 78.6554
nHD 4 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.323
Synth 4.255
Natural Product Likeliness 1.461
NR-PPAR-gamma 0.848
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.116
HIA 0.22
CACO-2 -4.956
Distribution
MDCK 0.000011
BBB 0.069
PPB 0.83621
VDSS 0.663
Metabolism
FU 0.105927
CYP1A2-inh 0.013
CYP1A2-sub 0.81
CYP2c19-inh 0.025
CYP2c19-sub 0.872
CYP2c9-inh 0.118
CYP2c9-sub 0.799
CYP2d6-inh 0.002
CYP2d6-sub 0.48
CYP3a4-inh 0.646
CYP3a4-sub 0.933
Excretion
CL 4.941
T12 0.232
Toxicity
hERG 0.114
Ames 0.175
ROA 0.826
SkinSen 0.522
Carcinogencity 0.121
EI 0.008
Respiratory 0.026
NR-Aromatase 0.63
Antiviral Prediction
Antiviral Yes
Prediction 0.885012
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A database of all the medicinal plants having PAN India presence.
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