(S)-1-(4-Iodo-5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol

Introduction

CAS No. :	1427311-76-9	MDL No. :	MFCD29916980
Formula :	C12H16INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLADVZVZFILTLD-LLVKDONJSA-N
M.W :	365.16	Pubchem ID :	86684717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.57
TPSA :	75.28 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0268 mg/ml ; 0.0000734 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.0114 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.118 mg/ml ; 0.000324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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