1,3-Adamantanediol

Introduction

CAS No. :	5001-18-3	MDL No. :	MFCD00154013
Formula :	C10H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOLCWHCSXCKHAP-UHFFFAOYSA-N
M.W :	168.23	Pubchem ID :	573829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.24
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.35

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 :	7.0 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	10.1 mg/ml ; 0.0602 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	16.5 mg/ml ; 0.0982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.22

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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