2-Pentylpropane-1,3-diol

Introduction

CAS No. :	25462-23-1	MDL No. :	MFCD00801123
Formula :	C8H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHYUFGNCUXTFTC-UHFFFAOYSA-N
M.W :	146.23	Pubchem ID :	117509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.89
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.13 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.18 mg/ml ; 0.00809 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	3.91 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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