Adamantane-1-carboxamide

Introduction

CAS No. :	5511-18-2	MDL No. :	MFCD00077200
Formula :	C11H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CKBZJTAMRPPVSR-UHFFFAOYSA-N
M.W :	179.26	Pubchem ID :	21686
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.3
TPSA :	43.09 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.34 mg/ml ; 0.00747 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.566 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	5.24 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

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

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