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

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Chemoinformaics analysis of Cardinene


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -6.208 nHRing 0
Solubility: LogP 5.999 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 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 0
No. of Hydrogen atom 24 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.548
Synth 3.978
Natural Product Likeliness 2.495
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.392
Distribution
MDCK 0.000012
BBB 0.622
PPB 0.971833
VDSS 5.633
Metabolism
FU 0.0293719
CYP1A2-inh 0.359
CYP1A2-sub 0.401
CYP2c19-inh 0.294
CYP2c19-sub 0.868
CYP2c9-inh 0.568
CYP2c9-sub 0.69
CYP2d6-inh 0.028
CYP2d6-sub 0.338
CYP3a4-inh 0.36
CYP3a4-sub 0.39
Excretion
CL 17.975
T12 0.06
Toxicity
hERG 0.027
Ames 0.018
ROA 0.037
SkinSen 0.44
Carcinogencity 0.613
EI 0.763
Respiratory 0.022
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.909931
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