Benzyl 4-iodobenzoate

Introduction

CAS No. :	136618-42-3	MDL No. :	MFCD18072656
Formula :	C14H11IO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSSYFJWOCVCQJJ-UHFFFAOYSA-N
M.W :	338.14	Pubchem ID :	22254485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.93
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00265 mg/ml ; 0.00000784 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00428 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000401 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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