629-30-1 1,7-Heptanediol

Introduction

CAS No. :	629-30-1	MDL No. :	MFCD00002987
Formula :	C7H16O2	Boiling Point :	-
Linear Structure Formula :	HO(CH2)7OH	InChI Key :	SXCBDZAEHILGLM-UHFFFAOYSA-N
M.W :	132.20	Pubchem ID :	12381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	38.09
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	21.6 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	7.23 mg/ml ; 0.0547 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.92 mg/ml ; 0.0296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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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