2,5-Difluoro-4-thiocyanatoaniline

Introduction

CAS No. :	1150339-43-7	MDL No. :	MFCD29047001
Formula :	C7H4F2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	186.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.23
TPSA :	75.11 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.515 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.116 mg/ml ; 0.000625 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.298 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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