Canonical Smiles : CC(C(C1=CC=CC=C1)O)NC
Inchi Key : KWGRBVOPPLSCSI-WPRPVWTQSA-N
IUPAC : (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
Pubchem ID : 9294
Smiles : CC(C(C1=CC=CC=C1)O)NC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 165.12
Volume : 184.837
Density : 0.893
nHA : 2
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 2
TPSA : 32.26
logS : -0.766
logP: 1.032
logD7.4 : 1.057
ABSORPTION
Caco-2 Permeability : -4.869
MDCK Permeability : 0.0000446029
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.015
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.102589
VD : 3.054
BBB Penetration : 0.275
Fu : 0.804603
METABOLISM
CYP 1A2 inhibitor : 0.107
CYP 1A2 substrate : 0.412
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.236
CYP 2D6 inhibitor : 0.473
CYP 2D6 substrate : 0.873
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.454
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MEDICINAL CHEMISTRY
QED : 0.708
SAscore : 2.567
Fsp : 0.4
MCE-18 : 12
NPscore : 0.43
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.087
DILI : 0.018
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.596
FDAMDD : 0.616
Skin Sensitization : 0.079
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.786
Bioconcentration Factor : 0.608
IGC50 : 2.428
LC50FM : 3.096
LC50DM : 3.663
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.083
NR-Aromatase : 0.003
NR-ER : 0.367
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.017
SR-ATAD5 : 0.007
SR-HSE : 0.004
SR-MMP : 0.004
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.453
t1/2 : 0.492
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