NPASS drugs

Drug Information

Drug ID:	NPD1374
Drug Name:	Dexmethylphenidate
Molecular Formula:	C14H19NO2
Canonical SMILES:	COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
Standard InCHI:	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
Standard InCHIKey:	DUGOZIWVEXMGBE-CHWSQXEVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1374

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	82
0.1-0.2	552
0.2-0.3	2062
0.3-0.4	8537
0.4-0.5	14845
0.5-0.6	4138
0.6-0.7	629
0.7-0.8	38
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8393	NPC158854
Intermediate Similarity	0.8099	NPC317474
Intermediate Similarity	0.8099	NPC84281
Intermediate Similarity	0.8099	NPC291027
Intermediate Similarity	0.8099	NPC213126
Intermediate Similarity	0.8099	NPC169485
Intermediate Similarity	0.8036	NPC67043
Intermediate Similarity	0.7818	NPC322598
Intermediate Similarity	0.7727	NPC122493
Intermediate Similarity	0.7727	NPC293628
Intermediate Similarity	0.7727	NPC10781
Intermediate Similarity	0.7719	NPC476198
Intermediate Similarity	0.7667	NPC197470
Intermediate Similarity	0.7656	NPC69496
Intermediate Similarity	0.7568	NPC324569
Intermediate Similarity	0.752	NPC26285
Intermediate Similarity	0.75	NPC327481
Intermediate Similarity	0.7481	NPC245836
Intermediate Similarity	0.7481	NPC233910
Intermediate Similarity	0.748	NPC474847
Intermediate Similarity	0.7479	NPC329011
Intermediate Similarity	0.7422	NPC65310
Intermediate Similarity	0.7417	NPC474584
Intermediate Similarity	0.7395	NPC319579
Intermediate Similarity	0.7391	NPC164859
Intermediate Similarity	0.7333	NPC288903
Intermediate Similarity	0.7311	NPC24777
Intermediate Similarity	0.7281	NPC12730
Intermediate Similarity	0.7266	NPC285394
Intermediate Similarity	0.7265	NPC167336
Intermediate Similarity	0.7259	NPC281104
Intermediate Similarity	0.7226	NPC57976
Intermediate Similarity	0.7222	NPC322387
Intermediate Similarity	0.7196	NPC294134
Intermediate Similarity	0.7188	NPC35996
Intermediate Similarity	0.7182	NPC274455
Intermediate Similarity	0.7182	NPC86670
Intermediate Similarity	0.7182	NPC70940
Intermediate Similarity	0.7154	NPC477937
Intermediate Similarity	0.7107	NPC313981
Intermediate Similarity	0.7091	NPC9822
Intermediate Similarity	0.7063	NPC314992
Intermediate Similarity	0.7059	NPC478140
Intermediate Similarity	0.704	NPC2265
Intermediate Similarity	0.7009	NPC270507
Remote Similarity	0.6991	NPC291070
Remote Similarity	0.6991	NPC246757
Remote Similarity	0.6975	NPC473418
Remote Similarity	0.6963	NPC313663
Remote Similarity	0.6953	NPC80150
Remote Similarity	0.6953	NPC190663
Remote Similarity	0.6947	NPC47667
Remote Similarity	0.6929	NPC310467
Remote Similarity	0.6916	NPC323103
Remote Similarity	0.6916	NPC103387
Remote Similarity	0.6905	NPC188867
Remote Similarity	0.6905	NPC281686
Remote Similarity	0.6905	NPC106551
Remote Similarity	0.6899	NPC71684
Remote Similarity	0.6891	NPC304761
Remote Similarity	0.6891	NPC147000
Remote Similarity	0.6891	NPC226778
Remote Similarity	0.6891	NPC150254
Remote Similarity	0.6885	NPC292758
Remote Similarity	0.6885	NPC65855
Remote Similarity	0.6861	NPC173295
Remote Similarity	0.6852	NPC285773
Remote Similarity	0.685	NPC169328
Remote Similarity	0.6847	NPC329064
Remote Similarity	0.6846	NPC160493
Remote Similarity	0.6842	NPC152850
Remote Similarity	0.6842	NPC105114
Remote Similarity	0.6842	NPC71933
Remote Similarity	0.6842	NPC305717
Remote Similarity	0.6842	NPC239990
Remote Similarity	0.6842	NPC89923
Remote Similarity	0.6838	NPC7435
Remote Similarity	0.6831	NPC314114
Remote Similarity	0.681	NPC226041
Remote Similarity	0.6788	NPC474473
Remote Similarity	0.6783	NPC329430
Remote Similarity	0.6767	NPC136453
Remote Similarity	0.6765	NPC246913
Remote Similarity	0.6763	NPC287358
Remote Similarity	0.6763	NPC132636
Remote Similarity	0.6746	NPC113099
Remote Similarity	0.6746	NPC33742
Remote Similarity	0.6746	NPC472164
Remote Similarity	0.6744	NPC239697
Remote Similarity	0.6739	NPC314835
Remote Similarity	0.6729	NPC121800
Remote Similarity	0.6726	NPC84288
Remote Similarity	0.6723	NPC327226
Remote Similarity	0.6711	NPC93343
Remote Similarity	0.6697	NPC44830
Remote Similarity	0.6695	NPC221825
Remote Similarity	0.6695	NPC476042
Remote Similarity	0.6693	NPC101139
Remote Similarity	0.6692	NPC478016
Remote Similarity	0.6692	NPC478015
Remote Similarity	0.6692	NPC478014
Remote Similarity	0.6692	NPC4974
Remote Similarity	0.6691	NPC157311
Remote Similarity	0.669	NPC475128
Remote Similarity	0.6667	NPC276949
Remote Similarity	0.6667	NPC311753
Remote Similarity	0.6667	NPC317784
Remote Similarity	0.6667	NPC35850
Remote Similarity	0.6667	NPC258046
Remote Similarity	0.6667	NPC40488
Remote Similarity	0.6667	NPC139658
Remote Similarity	0.6667	NPC296712
Remote Similarity	0.6667	NPC142638
Remote Similarity	0.6667	NPC253476
Remote Similarity	0.6645	NPC282339
Remote Similarity	0.6645	NPC176983
Remote Similarity	0.6645	NPC99632
Remote Similarity	0.6642	NPC124776
Remote Similarity	0.6642	NPC44805
Remote Similarity	0.6642	NPC119326
Remote Similarity	0.6642	NPC8761
Remote Similarity	0.6641	NPC326079
Remote Similarity	0.6639	NPC274089
Remote Similarity	0.6639	NPC473325
Remote Similarity	0.6639	NPC191215
Remote Similarity	0.6638	NPC172925
Remote Similarity	0.6636	NPC170484
Remote Similarity	0.6619	NPC151706
Remote Similarity	0.6619	NPC79465
Remote Similarity	0.6619	NPC475598
Remote Similarity	0.6619	NPC260045
Remote Similarity	0.6619	NPC474811
Remote Similarity	0.6619	NPC476102
Remote Similarity	0.6619	NPC474855
Remote Similarity	0.6619	NPC118099
Remote Similarity	0.6619	NPC474787
Remote Similarity	0.6619	NPC90194
Remote Similarity	0.6619	NPC475318
Remote Similarity	0.6619	NPC49577
Remote Similarity	0.6619	NPC293377
Remote Similarity	0.6619	NPC273907
Remote Similarity	0.6619	NPC76785
Remote Similarity	0.6619	NPC9687
Remote Similarity	0.6618	NPC325651
Remote Similarity	0.6617	NPC226794
Remote Similarity	0.6617	NPC222466
Remote Similarity	0.6612	NPC275467
Remote Similarity	0.661	NPC108606
Remote Similarity	0.661	NPC226096
Remote Similarity	0.661	NPC303611
Remote Similarity	0.661	NPC290515
Remote Similarity	0.661	NPC164514
Remote Similarity	0.6593	NPC476353
Remote Similarity	0.6591	NPC142577
Remote Similarity	0.6591	NPC27581
Remote Similarity	0.6581	NPC261947
Remote Similarity	0.6574	NPC127343
Remote Similarity	0.6567	NPC101719
Remote Similarity	0.6562	NPC188010
Remote Similarity	0.6555	NPC146351
Remote Similarity	0.6552	NPC260194
Remote Similarity	0.6552	NPC71140
Remote Similarity	0.6549	NPC263493
Remote Similarity	0.6549	NPC269398
Remote Similarity	0.6544	NPC103605
Remote Similarity	0.6544	NPC81092
Remote Similarity	0.6538	NPC237420
Remote Similarity	0.6536	NPC472121
Remote Similarity	0.6536	NPC286871
Remote Similarity	0.6533	NPC161827
Remote Similarity	0.6529	NPC471317
Remote Similarity	0.6529	NPC329556
Remote Similarity	0.6525	NPC477767
Remote Similarity	0.6525	NPC270654
Remote Similarity	0.6522	NPC326966
Remote Similarity	0.6515	NPC56634
Remote Similarity	0.6513	NPC193410
Remote Similarity	0.6508	NPC269340
Remote Similarity	0.6507	NPC473541
Remote Similarity	0.6504	NPC473498
Remote Similarity	0.6504	NPC142326
Remote Similarity	0.6504	NPC94751
Remote Similarity	0.6503	NPC139326
Remote Similarity	0.6503	NPC43477
Remote Similarity	0.65	NPC470441
Remote Similarity	0.65	NPC228400
Remote Similarity	0.65	NPC214200
Remote Similarity	0.6496	NPC130398
Remote Similarity	0.6496	NPC303045
Remote Similarity	0.6496	NPC161972
Remote Similarity	0.6496	NPC256452
Remote Similarity	0.6491	NPC220893
Remote Similarity	0.6491	NPC231591
Remote Similarity	0.6489	NPC319950
Remote Similarity	0.6486	NPC169016
Remote Similarity	0.6486	NPC300443
Remote Similarity	0.6479	NPC319645
Remote Similarity	0.6476	NPC112609
Remote Similarity	0.6476	NPC113000
Remote Similarity	0.6476	NPC122327

Drug Structure

External Identifiers

TTD	DNC013272; DNCL003073
DrugBank	DB06701
ChEMBL	CHEMBL827
IUPHAR/BPS	7554
PharmaGKB	PA10054
KEGG Drug
PubChem CID	154100
ChEBI	51860
CAS Number	40431-64-9

Drug Properties

Molecular Weight	233.14
ALogP	-1.4567
MLogP	2.67
XLogP	4.215
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	38.33
RO5 Violation	0