101-79-1|4-(4-Chlorophenoxy)aniline

Introduction

CAS No. :	101-79-1	MDL No. :	MFCD00043925
Formula :	C12H10ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTISFYMPVILQRL-UHFFFAOYSA-N
M.W :	219.67	Pubchem ID :	7578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.37
TPSA :	35.25 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0995 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.19 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00265 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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