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

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Chemoinformaics analysis of (-)-Sabinene


Physiochemical Properties
Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 8
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -3.657 nHRing 0
Solubility: LogP 3.274 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.486
Synth 4.343
Natural Product Likeliness 3.303
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.4
Distribution
MDCK 0.0000231
BBB 0.976
PPB 0.694501
VDSS 1.169
Metabolism
FU 0.292041
CYP1A2-inh 0.497
CYP1A2-sub 0.384
CYP2c19-inh 0.123
CYP2c19-sub 0.9
CYP2c9-inh 0.113
CYP2c9-sub 0.398
CYP2d6-inh 0.045
CYP2d6-sub 0.744
CYP3a4-inh 0.108
CYP3a4-sub 0.273
Excretion
CL 11.198
T12 0.194
Toxicity
hERG 0.009
Ames 0.029
ROA 0.088
SkinSen 0.059
Carcinogencity 0.305
EI 0.976
Respiratory 0.305
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.906851
OSADHI

A database of all the medicinal plants having PAN India presence.
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