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

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Chemoinformaics analysis of Schisanhenol


Physiochemical Properties
Molecular Weight 402.487 nRot 5
Heavy Atom Molecular Weight 372.247 nRig 18
Exact Molecular Weight 402.204 nRing 3
Solubility: LogS -4.84 nHRing 0
Solubility: LogP 4.316 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 63.2258
nHD 1 BPOL 38.7762
Medicinal Chemistry Properties
QED 0.796
Synth 3.429
Natural Product Likeliness 1.242
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.933
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.782
Distribution
MDCK 0.0000247
BBB 0.037
PPB 0.829998
VDSS 0.555
Metabolism
FU 0.124833
CYP1A2-inh 0.095
CYP1A2-sub 0.985
CYP2c19-inh 0.361
CYP2c19-sub 0.929
CYP2c9-inh 0.146
CYP2c9-sub 0.88
CYP2d6-inh 0.004
CYP2d6-sub 0.909
CYP3a4-inh 0.513
CYP3a4-sub 0.856
Excretion
CL 6.767
T12 0.189
Toxicity
hERG 0.332
Ames 0.083
ROA 0.345
SkinSen 0.738
Carcinogencity 0.031
EI 0.104
Respiratory 0.309
NR-Aromatase 0.873
Antiviral Prediction
Antiviral Yes
Prediction 0.652123
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A database of all the medicinal plants having PAN India presence.
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