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

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Chemoinformaics analysis of cinchonain-iib


Physiochemical Properties
Molecular Weight 464.379 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 1
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -0.623 nHRing 2
Solubility: LogP 1.354 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 58.0299
nHD 8 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.582
Synth 1.486
Natural Product Likeliness 0.563
NR-PPAR-gamma 0.444
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.01
CACO-2 -4.754
Distribution
MDCK 0.0000888
BBB 0.88
PPB 0.574294
VDSS 0.244
Metabolism
FU 0.50916
CYP1A2-inh 0.036
CYP1A2-sub 0.315
CYP2c19-inh 0.026
CYP2c19-sub 0.238
CYP2c9-inh 0.008
CYP2c9-sub 0.936
CYP2d6-inh 0.013
CYP2d6-sub 0.224
CYP3a4-inh 0.008
CYP3a4-sub 0.046
Excretion
CL 6.537
T12 0.803
Toxicity
hERG 0.011
Ames 0.009
ROA 0.117
SkinSen 0.186
Carcinogencity 0.178
EI 0.991
Respiratory 0.073
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.911671
OSADHI

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