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

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Chemoinformaics analysis of 8-hydroxygeraniol


Physiochemical Properties
Molecular Weight 170.252 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -1.495 nHRing 0
Solubility: LogP 1.93 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 2 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.616
Synth 2.921
Natural Product Likeliness 2.976
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.343
Distribution
MDCK 0.000102001
BBB 0.795
PPB 0.69059
VDSS 1.652
Metabolism
FU 0.345824
CYP1A2-inh 0.145
CYP1A2-sub 0.095
CYP2c19-inh 0.019
CYP2c19-sub 0.12
CYP2c9-inh 0.005
CYP2c9-sub 0.102
CYP2d6-inh 0.007
CYP2d6-sub 0.103
CYP3a4-inh 0.016
CYP3a4-sub 0.19
Excretion
CL 9.133
T12 0.919
Toxicity
hERG 0.009
Ames 0.005
ROA 0.019
SkinSen 0.943
Carcinogencity 0.757
EI 0.988
Respiratory 0.034
NR-Aromatase 0.028
Antiviral Prediction
Antiviral No
Prediction 0.950017
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