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

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Chemoinformaics analysis of Dammarane


Physiochemical Properties
Molecular Weight 414.762 nRot 5
Heavy Atom Molecular Weight 360.33 nRig 24
Exact Molecular Weight 414.423 nRing 4
Solubility: LogS -3.914 nHRing 0
Solubility: LogP 2.367 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 86.1068
nHD 0 BPOL 54.1732
Medicinal Chemistry Properties
QED 0.44
Synth 3.836
Natural Product Likeliness 1.745
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.057
Pgp-sub 0.662
HIA 0.275
CACO-2 -5.455
Distribution
MDCK 0.0000308
BBB 0.175
PPB 0.737855
VDSS 0.882
Metabolism
FU 0.182382
CYP1A2-inh 0.049
CYP1A2-sub 0.906
CYP2c19-inh 0.04
CYP2c19-sub 0.51
CYP2c9-inh 0.037
CYP2c9-sub 0.78
CYP2d6-inh 0.037
CYP2d6-sub 0.667
CYP3a4-inh 0.09
CYP3a4-sub 0.118
Excretion
CL 2.5
T12 0.194
Toxicity
hERG 0.058
Ames 0.697
ROA 0.035
SkinSen 0.043
Carcinogencity 0.444
EI 0.01
Respiratory 0.088
NR-Aromatase 0.878
Antiviral Prediction
Antiviral No
Prediction 0.71761
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