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

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Chemoinformaics analysis of 1-ADAMANTANOL


Physiochemical Properties
Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 12
Exact Molecular Weight 152.12 nRing 4
Solubility: LogS -2.567 nHRing 0
Solubility: LogP 1.954 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.562
Synth 3.647
Natural Product Likeliness 0.325
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.021
Pgp-sub 0.083
HIA 0.005
CACO-2 -4.505
Distribution
MDCK 0.0000439
BBB 0.963
PPB 0.535333
VDSS 1.313
Metabolism
FU 0.568128
CYP1A2-inh 0.109
CYP1A2-sub 0.386
CYP2c19-inh 0.331
CYP2c19-sub 0.347
CYP2c9-inh 0.282
CYP2c9-sub 0.824
CYP2d6-inh 0.231
CYP2d6-sub 0.127
CYP3a4-inh 0.155
CYP3a4-sub 0.113
Excretion
CL 14.396
T12 0.14
Toxicity
hERG 0.014
Ames 0.004
ROA 0.013
SkinSen 0.05
Carcinogencity 0.414
EI 0.983
Respiratory 0.214
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.951854
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A database of all the medicinal plants having PAN India presence.
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