N-(3,5-Dimethyladamantan-1-yl)formamide

Introduction

CAS No. :	351329-88-9	MDL No. :	MFCD01825787
Formula :	C13H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYQWYYMEIBHRSB-UHFFFAOYSA-N
M.W :	207.31	Pubchem ID :	2842768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.17
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.122 mg/ml ; 0.000589 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0295 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.142 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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