2,6-Dimethylphenylisothiocyanate

Introduction

CAS No. :	19241-16-8	MDL No. :	MFCD00038715
Formula :	C9H9NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UULUECCNPPJFBU-UHFFFAOYSA-N
M.W :	163.24	Pubchem ID :	87976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.06
TPSA :	44.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0296 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.00335 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0714 mg/ml ; 0.000438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314-H315-H317-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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