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

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Chemoinformaics analysis of Amorphane


Physiochemical Properties
Molecular Weight 208.389 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 208.219 nRing 2
Solubility: LogS -6.551 nHRing 0
Solubility: LogP 5.531 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 43.7202
nHD 0 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.584
Synth 3.789
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -4.581
Distribution
MDCK 0.0000137
BBB 0.765
PPB 0.976153
VDSS 2.43
Metabolism
FU 0.0193744
CYP1A2-inh 0.291
CYP1A2-sub 0.686
CYP2c19-inh 0.179
CYP2c19-sub 0.934
CYP2c9-inh 0.401
CYP2c9-sub 0.738
CYP2d6-inh 0.006
CYP2d6-sub 0.151
CYP3a4-inh 0.176
CYP3a4-sub 0.606
Excretion
CL 14.694
T12 0.079
Toxicity
hERG 0.044
Ames 0.045
ROA 0.027
SkinSen 0.519
Carcinogencity 0.055
EI 0.69
Respiratory 0.169
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.839177
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A database of all the medicinal plants having PAN India presence.
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