4-Butyl-4'-iodobiphenyl

Introduction

CAS No. :	199982-02-0	MDL No. :	MFCD16619281
Formula :	C16H17I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTEKHPDWAMYUBP-UHFFFAOYSA-N
M.W :	336.21	Pubchem ID :	53417225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.98
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	6.08
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	6.05
Consensus Log Po/w :	5.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.01
Solubility :	0.000326 mg/ml ; 0.00000097 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.86
Solubility :	0.000464 mg/ml ; 0.00000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000123 mg/ml ; 0.0000000367 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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