Butane-1,3-diyldibenzene

Introduction

CAS No. :	1520-44-1	MDL No. :	MFCD00506195
Formula :	C16H18	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PDINXYLAVFUHSA-UHFFFAOYSA-N
M.W :	210.31	Pubchem ID :	15203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	70.32
TPSA :	0.0 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	5.83
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	4.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00539 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00374 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000144 mg/ml ; 0.000000684 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.7

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

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