Chemoinformaics analysis of (-)-alpha-Cadinol


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -3.643 nHRing 0
Solubility: LogP 4.526 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 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 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.669
Synth 4.02
Natural Product Likeliness 3.136
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.388
MDCK 0.0000197
BBB 0.294
PPB 0.963647
VDSS 1.443
FU 0.0299045
CYP1A2-inh 0.309
CYP1A2-sub 0.475
CYP2c19-inh 0.137
CYP2c19-sub 0.938
CYP2c9-inh 0.305
CYP2c9-sub 0.212
CYP2d6-inh 0.008
CYP2d6-sub 0.123
CYP3a4-inh 0.239
CYP3a4-sub 0.639
CL 13.427
T12 0.146
hERG 0.033
Ames 0.007
ROA 0.13
SkinSen 0.078
Carcinogencity 0.083
EI 0.309
Respiratory 0.286
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.870103