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

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Chemoinformaics analysis of 2-Bornene


Physiochemical Properties
Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 8
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -4.314 nHRing 0
Solubility: LogP 3.922 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.449
Synth 5.044
Natural Product Likeliness 3.076
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.363
Distribution
MDCK 0.0000188
BBB 0.356
PPB 0.924556
VDSS 1.317
Metabolism
FU 0.150571
CYP1A2-inh 0.279
CYP1A2-sub 0.825
CYP2c19-inh 0.286
CYP2c19-sub 0.93
CYP2c9-inh 0.214
CYP2c9-sub 0.748
CYP2d6-inh 0.029
CYP2d6-sub 0.856
CYP3a4-inh 0.392
CYP3a4-sub 0.321
Excretion
CL 4.797
T12 0.184
Toxicity
hERG 0.005
Ames 0.008
ROA 0.079
SkinSen 0.15
Carcinogencity 0.151
EI 0.975
Respiratory 0.844
NR-Aromatase 0.067
Antiviral Prediction
Antiviral No
Prediction 0.896851
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