19241-24-8 4-tert-Butylphenylisothiocyanate

Introduction

CAS No. :	19241-24-8	MDL No. :	MFCD00022059
Formula :	C11H13NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCGNNCBNRBTUCG-UHFFFAOYSA-N
M.W :	191.29	Pubchem ID :	140503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.4
TPSA :	44.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	4.19

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00564 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.91
Solubility :	0.000234 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0298 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine