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

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Chemoinformaics analysis of Acora-2,4-diene


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -4.974 nHRing 0
Solubility: LogP 4.606 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.586
Synth 4.676
Natural Product Likeliness 3.007
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.425
Distribution
MDCK 0.0000182
BBB 0.749
PPB 0.953662
VDSS 2.008
Metabolism
FU 0.0416483
CYP1A2-inh 0.465
CYP1A2-sub 0.5
CYP2c19-inh 0.572
CYP2c19-sub 0.935
CYP2c9-inh 0.51
CYP2c9-sub 0.463
CYP2d6-inh 0.852
CYP2d6-sub 0.844
CYP3a4-inh 0.878
CYP3a4-sub 0.628
Excretion
CL 12.934
T12 0.207
Toxicity
hERG 0.052
Ames 0.008
ROA 0.102
SkinSen 0.928
Carcinogencity 0.132
EI 0.756
Respiratory 0.926
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.885264
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