206559-36-6 3-Benzyloxyphenylisothiocyanate

Introduction

CAS No. :	206559-36-6	MDL No. :	MFCD00060374
Formula :	C14H11NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJLFNDXMZQJMDL-UHFFFAOYSA-N
M.W :	241.31	Pubchem ID :	561446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.11
TPSA :	53.68 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) :	-4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.0033 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000208 mg/ml ; 0.000000863 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00132 mg/ml ; 0.00000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P273-P280-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H331-H302-H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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