O-Naphthalen-2-yl methyl(m-tolyl)carbamothioate

Introduction

CAS No. :	2398-96-1	MDL No. :	MFCD00056611
Formula :	C19H17NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUSNMLFNXJSCDI-UHFFFAOYSA-N
M.W :	307.41	Pubchem ID :	5510
Synonyms :	NP-27;NSC 233648;Tolnaftate, Tinactin, Tinaderm, Aftate, NP-27, NP 27, NP27;SCH 10144	Chemical Name :	O-Naphthalen-2-yl methyl(m-tolyl)carbamothioate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.92
TPSA :	44.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	4.66

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00107 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.15
Solubility :	0.000216 mg/ml ; 0.000000703 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.000081 mg/ml ; 0.000000264 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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