3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride

Introduction

CAS No. :	6202-23-9	MDL No. :	MFCD00079039
Formula :	C20H22ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXEAYBOGHINOKW-UHFFFAOYSA-N
M.W :	311.85	Pubchem ID :	22576
Synonyms :	MK130 hydrochloride;Cyclobenzaprine (hydrochloride) (CRM);MK-130;Cyclobenzaprine HCl	Chemical Name :	3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.04
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.04
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	4.02

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.78
Solubility :	0.000512 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000405 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000186 mg/ml ; 0.000000596 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2811
Hazard Statements:	H301-H312+H332	Packing Group:	Ⅲ
GHS Pictogram:

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