12-(3-(Adamantan-1-yl)ureido)dodecanoic acid

Introduction

CAS No. :	479413-70-2	MDL No. :	MFCD12912267
Formula :	C23H40N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLGSEOAVLVTJDH-UHFFFAOYSA-N
M.W :	392.58	Pubchem ID :	10069117
Synonyms :		Chemical Name :	12-(3-(Adamantan-1-yl)ureido)dodecanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	15
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.34
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	5.86
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00415 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.28
Solubility :	0.0000206 mg/ml ; 0.0000000526 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000693 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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