4-Methoxybenzylisothiocyanate

Introduction

CAS No. :	3694-57-3	MDL No. :	MFCD00041117
Formula :	C9H9NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMFQYAJJXFXVMM-UHFFFAOYSA-N
M.W :	179.24	Pubchem ID :	123197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.87
TPSA :	53.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.109 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0135 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.134 mg/ml ; 0.00075 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2922
Hazard Statements:	H301-H312-H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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