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

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Chemoinformaics analysis of Atisenol


Physiochemical Properties
Molecular Weight 316.441 nRot 0
Heavy Atom Molecular Weight 288.217 nRig 25
Exact Molecular Weight 316.204 nRing 6
Solubility: LogS -4.579 nHRing 1
Solubility: LogP 2.95 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 5
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 54.4762
nHD 1 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.55
Synth 6.379
Natural Product Likeliness 3.315
NR-PPAR-gamma 0.586
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.004
CACO-2 -5.038
Distribution
MDCK 0.0000286
BBB 0.826
PPB 0.753782
VDSS 1.163
Metabolism
FU 0.182759
CYP1A2-inh 0.028
CYP1A2-sub 0.449
CYP2c19-inh 0.038
CYP2c19-sub 0.801
CYP2c9-inh 0.058
CYP2c9-sub 0.088
CYP2d6-inh 0.033
CYP2d6-sub 0.458
CYP3a4-inh 0.72
CYP3a4-sub 0.202
Excretion
CL 8.025
T12 0.038
Toxicity
hERG 0.008
Ames 0.026
ROA 0.486
SkinSen 0.017
Carcinogencity 0.692
EI 0.832
Respiratory 0.968
NR-Aromatase 0.764
Antiviral Prediction
Antiviral No
Prediction 0.579662
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