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

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Chemoinformaics analysis of Aristol-9-en-3-ol


Physiochemical Properties
Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -3.647 nHRing 0
Solubility: LogP 3.834 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.62
Synth 4.572
Natural Product Likeliness 3.249
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.019
HIA 0.004
CACO-2 -4.451
Distribution
MDCK 0.0000188
BBB 0.72
PPB 0.820418
VDSS 0.997
Metabolism
FU 0.183039
CYP1A2-inh 0.289
CYP1A2-sub 0.329
CYP2c19-inh 0.148
CYP2c19-sub 0.841
CYP2c9-inh 0.103
CYP2c9-sub 0.393
CYP2d6-inh 0.016
CYP2d6-sub 0.357
CYP3a4-inh 0.126
CYP3a4-sub 0.355
Excretion
CL 16.67
T12 0.093
Toxicity
hERG 0.008
Ames 0.011
ROA 0.805
SkinSen 0.18
Carcinogencity 0.64
EI 0.591
Respiratory 0.976
NR-Aromatase 0.048
Antiviral Prediction
Antiviral Yes
Prediction 0.877598
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