4-N-Pentylphenylacetylene

Introduction

CAS No. :	79887-10-8	MDL No. :	MFCD00173884
Formula :	C13H16	Boiling Point :	-
Linear Structure Formula :	CH3CH2CH2CH2CH2C6H4CCH	InChI Key :	APGNXGIUUTWIRE-UHFFFAOYSA-N
M.W :	172.27	Pubchem ID :	2775131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.57
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	5.23
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0249 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (Ali) :	-4.25
Solubility :	0.00964 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00569 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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