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

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Chemoinformaics analysis of Cubane-1-ol


Physiochemical Properties
Molecular Weight 120.151 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 12
Exact Molecular Weight 120.058 nRing 6
Solubility: LogS -2.225 nHRing 0
Solubility: LogP 1.382 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 6
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 6
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 19.4963
nHD 1 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.48
Synth 4.345
Natural Product Likeliness 1.525
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -4.666
Distribution
MDCK 0.000262937
BBB 0.709
PPB 0.585057
VDSS 0.843
Metabolism
FU 0.194543
CYP1A2-inh 0.123
CYP1A2-sub 0.078
CYP2c19-inh 0.023
CYP2c19-sub 0.399
CYP2c9-inh 0.057
CYP2c9-sub 0.15
CYP2d6-inh 0.009
CYP2d6-sub 0.379
CYP3a4-inh 0.025
CYP3a4-sub 0.16
Excretion
CL 3.001
T12 0.06
Toxicity
hERG 0.012
Ames 0.031
ROA 0.388
SkinSen 0.049
Carcinogencity 0.06
EI 0.891
Respiratory 0.64
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.854622
OSADHI

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