N-Boc-4-iodo-2-methylaniline

Introduction

CAS No. :	666746-27-6	MDL No. :	MFCD08703145
Formula :	C12H16INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MWSFDHVVTSPHOF-UHFFFAOYSA-N
M.W :	333.17	Pubchem ID :	23074904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.37
TPSA :	38.33 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0428 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0829 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00734 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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