2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

Introduction

CAS No. :	103015-84-5	MDL No. :	MFCD17170052
Formula :	C9H5Cl2F6NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIANCHDAVNRLDV-UHFFFAOYSA-N
M.W :	328.04	Pubchem ID :	9862220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.35
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	6.98
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00472 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00193 mg/ml ; 0.00000588 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00512 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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