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

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Chemoinformaics analysis of Casegravol


Physiochemical Properties
Molecular Weight 276.288 nRot 4
Heavy Atom Molecular Weight 260.16 nRig 14
Exact Molecular Weight 276.1 nRing 2
Solubility: LogS -3.661 nHRing 1
Solubility: LogP 3.435 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 39.7287
nHD 2 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.552
Synth 4.091
Natural Product Likeliness 2.821
NR-PPAR-gamma 0.631
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.564
Pgp-sub 0
HIA 0.003
CACO-2 -4.652
Distribution
MDCK 0.0000161
BBB 0.958
PPB 0.687809
VDSS 0.887
Metabolism
FU 0.323371
CYP1A2-inh 0.148
CYP1A2-sub 0.643
CYP2c19-inh 0.125
CYP2c19-sub 0.699
CYP2c9-inh 0.246
CYP2c9-sub 0.832
CYP2d6-inh 0.009
CYP2d6-sub 0.903
CYP3a4-inh 0.034
CYP3a4-sub 0.247
Excretion
CL 8.617
T12 0.509
Toxicity
hERG 0.016
Ames 0.019
ROA 0.08
SkinSen 0.07
Carcinogencity 0.396
EI 0.308
Respiratory 0.75
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.738072
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A database of all the medicinal plants having PAN India presence.
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